(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C27H43NO — CID 159315670

IUPAC(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)CCC2C3CCC4=C[C@@H](NCCCC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H43NO/c1-6-27(29)16-13-24-22-10-9-20-18-21(28-17-7-8-19(2)3)11-14-25(20,4)23(22)12-15-26(24,27)5/h1,18-19,21-24,28-29H,7-17H2,2-5H3/t21-,22?,23?,24?,25-,26-,27-/m0/s1
InChIKeyLDCJNIAQWWUODZ-ATZSCKIZSA-N
MW397.65 g/mol
LogP5.71
Rot. Bonds5

About (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 159315670) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID159315670
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
IUPAC Name(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)CCC2C3CCC4=C[C@@H](NCCCC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H43NO/c1-6-27(29)16-13-24-22-10-9-20-18-21(28-17-7-8-19(2)3)11-14-25(20,4)23(22)12-15-26(24,27)5/h1,18-19,21-24,28-29H,7-17H2,2-5H3/t21-,22?,23?,24?,25-,26-,27-/m0/s1
InChIKeyLDCJNIAQWWUODZ-ATZSCKIZSA-N
XLogP5.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 25218182
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
N'-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine
CID 24816413
(3Z)-3-(dimethylhydrazinylidene)-17-ethynyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5385942
5-amino-2-[[2-[[(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid
CID 24747891
(2R)-5-amino-2-[[2-[(E)-[(8S,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid
CID 172989341
(2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid
CID 99568319
(2R)-2-[[2-[[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylpentanoic acid
CID 124866659
5-[[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentanoic acid
CID 3722710
(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 94849207
2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 40543457

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 159315670) is (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C#C[C@]1(O)CCC2C3CCC4=C[C@@H](NCCCC(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is LDCJNIAQWWUODZ-ATZSCKIZSA-N. The full InChI is InChI=1S/C27H43NO/c1-6-27(29)16-13-24-22-10-9-20-18-21(28-17-7-8-19(2)3)11-14-25(20,4)23(22)12-15-26(24,27)5/h1,18-19,21-24,28-29H,7-17H2,2-5H3/t21-,22?,23?,24?,25-,26-,27-/m0/s1.
What are the key properties of (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 397.65 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-(4-methylpentylamino)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 159315670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).