DPM-1001

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Also known as: Dpm-1001, 1471172-27-6, Methyl (4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate, Hy-121515, Cs-0082256

Molecular Formula

C₃₅H₅₇N₃O₃

Molecular Weight

567.8 g/mol

InChI Key

RVANDQULNPITCN-MCVYBXALSA-N

1 2D Structure

DPM-1001

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

2.1.2 InChI

InChI=1S/C35H57N3O3/c1-24(10-13-32(40)41-4)28-11-12-29-33-30(15-17-35(28,29)3)34(2)16-14-26(21-25(34)22-31(33)39)37-20-8-7-18-36-23-27-9-5-6-19-38-27/h5-6,9,19,24-26,28-31,33,36-37,39H,7-8,10-18,20-23H2,1-4H3/t24-,25-,26-,28-,29+,30+,31-,33+,34+,35-/m1/s1

2.1.3 InChI Key

RVANDQULNPITCN-MCVYBXALSA-N

2.1.4 Canonical SMILES

CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCCNCC5=CC=CC=N5)C)O)C

2.1.5 Isomeric SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)NCCCCNCC5=CC=CC=N5)C)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dpm-1001

2. 1471172-27-6

3. Methyl (4r)-4-[(3r,5r,7r,8r,9s,10s,13r,14s,17r)-7-hydroxy-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate

4. Hy-121515

5. Cs-0082256

2.3 Create Date

2019-10-31

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₅₇N₃O₃
Molecular Weight	567.8 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	567.43999269 g/mol
Monoisotopic Mass	567.43999269 g/mol
Topological Polar Surface Area	83.5 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	855
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1