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

C30H54N2O3 — CID 118000017

IUPACmethyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H54N2O3/c1-19(2)31-15-16-32-22-11-13-29(4)21(17-22)18-26(33)28-24-9-8-23(20(3)7-10-27(34)35-6)30(24,5)14-12-25(28)29/h19-26,28,31-33H,7-18H2,1-6H3/t20-,21-,22+,23-,24?,25?,26?,28?,29+,30-/m1/s1
InChIKeyVBFLCQWFYIHQFR-DBWIVNEJSA-N
MW490.77 g/mol
LogP5.16
Rot. Bonds9

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

methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 118000017) has the molecular formula C30H54N2O3 and a molecular weight of 490.77 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID118000017
Molecular FormulaC30H54N2O3
Molecular Weight490.77 g/mol
Exact Mass490.41
IUPAC Namemethyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H54N2O3/c1-19(2)31-15-16-32-22-11-13-29(4)21(17-22)18-26(33)28-24-9-8-23(20(3)7-10-27(34)35-6)30(24,5)14-12-25(28)29/h19-26,28,31-33H,7-18H2,1-6H3/t20-,21-,22+,23-,24?,25?,26?,28?,29+,30-/m1/s1
InChIKeyVBFLCQWFYIHQFR-DBWIVNEJSA-N
XLogP5.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5S,7R,10S,13R)-3-(2-aminoethylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58665710
methyl (4R)-4-[(5R,7R,10S,13R,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138655519
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71761303
methyl (4R)-4-[(3S,5S,7S,10S,13R,17R)-3-[3-(8-aminooctylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161205644
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 13229461
methyl 4-[(10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146158549
methyl (4R)-4-[(3R,7R,10S,13R,17R)-7-hydroxy-3-[[5-[[(3S,7S,10S,13R,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 130433307
methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161422343
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
methyl (4R)-4-[(2R,3S,5R,7S,8R,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 156787326
methyl (4R)-4-[(3S,5S,7R,10S,13R)-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
CID 138742994

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 118000017) is methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@@H](NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is VBFLCQWFYIHQFR-DBWIVNEJSA-N. The full InChI is InChI=1S/C30H54N2O3/c1-19(2)31-15-16-32-22-11-13-29(4)21(17-22)18-26(33)28-24-9-8-23(20(3)7-10-27(34)35-6)30(24,5)14-12-25(28)29/h19-26,28,31-33H,7-18H2,1-6H3/t20-,21-,22+,23-,24?,25?,26?,28?,29+,30-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 490.77 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 118000017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).