[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C39H58N2O3 — CID 71576138

IUPAC[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=C[C@@H](NCCc3c[nH]c4ccccc34)[C@@]2(O)C1
InChIInChI=1S/C39H58N2O3/c1-25(2)10-9-11-26(3)32-14-15-33-31-22-36(40-21-18-28-24-41-35-13-8-7-12-30(28)35)39(43)23-29(44-27(4)42)16-20-38(39,6)34(31)17-19-37(32,33)5/h7-8,12-13,22,24-26,29,32-34,36,40-41,43H,9-11,14-21,23H2,1-6H3/t26-,29+,32-,33+,34+,36-,37-,38-,39+/m1/s1
InChIKeyJKDQWDHMQDPBEB-VPSXZOCLSA-N
MW602.90 g/mol
LogP8.37
Rot. Bonds10

About [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 71576138) has the molecular formula C39H58N2O3 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID71576138
Molecular FormulaC39H58N2O3
Molecular Weight602.90 g/mol
Exact Mass602.44
IUPAC Name[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=C[C@@H](NCCc3c[nH]c4ccccc34)[C@@]2(O)C1
InChIInChI=1S/C39H58N2O3/c1-25(2)10-9-11-26(3)32-14-15-33-31-22-36(40-21-18-28-24-41-35-13-8-7-12-30(28)35)39(43)23-29(44-27(4)42)16-20-38(39,6)34(31)17-19-37(32,33)5/h7-8,12-13,22,24-26,29,32-34,36,40-41,43H,9-11,14-21,23H2,1-6H3/t26-,29+,32-,33+,34+,36-,37-,38-,39+/m1/s1
InChIKeyJKDQWDHMQDPBEB-VPSXZOCLSA-N
XLogP8.37
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.90
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 91703478
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-N-cyclohexyl-6-[2-(1H-indol-3-yl)ethyl]-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide
CID 25111980
[(3S,5S,6Z,8R,9R,10R,13R,14S,17S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944709
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexanoate
CID 170166272
(4S)-4-[(3S,5R,7R,8S,9R,10R,13S,14R,17S)-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]-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 133141954
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 122593124
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-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]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 122596583
[(2S)-1-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 132534538
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 71576138) is [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4C3=C[C@@H](NCCc3c[nH]c4ccccc34)[C@@]2(O)C1.
What is the InChIKey of [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JKDQWDHMQDPBEB-VPSXZOCLSA-N. The full InChI is InChI=1S/C39H58N2O3/c1-25(2)10-9-11-26(3)32-14-15-33-31-22-36(40-21-18-28-24-41-35-13-8-7-12-30(28)35)39(43)23-29(44-27(4)42)16-20-38(39,6)34(31)17-19-37(32,33)5/h7-8,12-13,22,24-26,29,32-34,36,40-41,43H,9-11,14-21,23H2,1-6H3/t26-,29+,32-,33+,34+,36-,37-,38-,39+/m1/s1.
What are the key properties of [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 602.90 g/mol, XLogP of 8.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 71576138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).