(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C26H33N3O2 — CID 167089386

IUPAC(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#CCCn1cc([C@]2(O)CCC3C4C(C=C)CC5=CC(=O)CCC5C4CC[C@@]32C)nn1
InChIInChI=1S/C26H33N3O2/c1-4-6-13-29-16-23(27-28-29)26(31)12-10-22-24-17(5-2)14-18-15-19(30)7-8-20(18)21(24)9-11-25(22,26)3/h1,5,15-17,20-22,24,31H,2,6-14H2,3H3/t17?,20?,21?,22?,24?,25-,26+/m0/s1
InChIKeyMHGQNEDAHGVMDS-BFIAKMLKSA-N
MW419.57 g/mol
LogP4.04
Rot. Bonds4

About (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 167089386) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID167089386
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#CCCn1cc([C@]2(O)CCC3C4C(C=C)CC5=CC(=O)CCC5C4CC[C@@]32C)nn1
InChIInChI=1S/C26H33N3O2/c1-4-6-13-29-16-23(27-28-29)26(31)12-10-22-24-17(5-2)14-18-15-19(30)7-8-20(18)21(24)9-11-25(22,26)3/h1,5,15-17,20-22,24,31H,2,6-14H2,3H3/t17?,20?,21?,22?,24?,25-,26+/m0/s1
InChIKeyMHGQNEDAHGVMDS-BFIAKMLKSA-N
XLogP4.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115335
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
(3Z,10R,13S,17S)-17-(1-butyltriazol-4-yl)-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 90049355
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
(10R,13S,17S)-17-(1-butyltriazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90049351
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-18-ethenyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844660
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11316899
(7R,13S,17R)-17-hydroxy-17-[(Z)-2-iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 10366543
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(E)-2-(125I)iodoethenyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7-carbonitrile
CID 11190132
(Z)-3-[(7S,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 66868309
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536

Frequently Asked Questions

What is the IUPAC name of (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 167089386) is (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C#CCCn1cc([C@]2(O)CCC3C4C(C=C)CC5=CC(=O)CCC5C4CC[C@@]32C)nn1.
What is the InChIKey of (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MHGQNEDAHGVMDS-BFIAKMLKSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-6-13-29-16-23(27-28-29)26(31)12-10-22-24-17(5-2)14-18-15-19(30)7-8-20(18)21(24)9-11-25(22,26)3/h1,5,15-17,20-22,24,31H,2,6-14H2,3H3/t17?,20?,21?,22?,24?,25-,26+/m0/s1.
What are the key properties of (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 419.57 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13S,17S)-17-(1-but-3-ynyltriazol-4-yl)-7-ethenyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 167089386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).