(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C34H58O2Sn — CID 177383696

IUPAC(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCCC[Sn](/C=C\[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(CCCC)CCCC
InChIInChI=1S/C22H31O2.3C4H9.Sn/c1-5-22(24)11-8-18-19-14(2)12-15-13-16(23)6-9-20(15,3)17(19)7-10-21(18,22)4;3*1-3-4-2;/h1,5,13-14,17-19,24H,6-12H2,2-4H3;3*1,3-4H2,2H3;/t14-,17+,18+,19-,20+,21+,22+;;;;/m1..../s1
InChIKeyMLUOMRWGMOAHOG-URSDKPAHSA-N
MW617.55 g/mol
LogP9.44
Rot. Bonds11

About (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 177383696) has the molecular formula C34H58O2Sn and a molecular weight of 617.55 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID177383696
Molecular FormulaC34H58O2Sn
Molecular Weight617.55 g/mol
Exact Mass618.35
IUPAC Name(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCCC[Sn](/C=C\[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(CCCC)CCCC
InChIInChI=1S/C22H31O2.3C4H9.Sn/c1-5-22(24)11-8-18-19-14(2)12-15-13-16(23)6-9-20(15,3)17(19)7-10-21(18,22)4;3*1-3-4-2;/h1,5,13-14,17-19,24H,6-12H2,2-4H3;3*1,3-4H2,2H3;/t14-,17+,18+,19-,20+,21+,22+;;;;/m1..../s1
InChIKeyMLUOMRWGMOAHOG-URSDKPAHSA-N
XLogP9.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.55
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-chloro-7-(chloromethyl)-7-hydroxy-4a,6a,11-trimethyl-3,4,4b,5,6,10,10a,10b,11,12-decahydrochrysen-2-one
CID 11682704
(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22846448
[(7S,10R,13S,17S)-7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 168849518
(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
(7S,8R,9S,10R,13S,14S,17S)-17-methoxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70562741
2-[(7R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67999227
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166085
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 177383696) is (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCCC[Sn](/C=C\[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(CCCC)CCCC.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MLUOMRWGMOAHOG-URSDKPAHSA-N. The full InChI is InChI=1S/C22H31O2.3C4H9.Sn/c1-5-22(24)11-8-18-19-14(2)12-15-13-16(23)6-9-20(15,3)17(19)7-10-21(18,22)4;3*1-3-4-2;/h1,5,13-14,17-19,24H,6-12H2,2-4H3;3*1,3-4H2,2H3;/t14-,17+,18+,19-,20+,21+,22+;;;;/m1..../s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 617.55 g/mol, XLogP of 9.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7,10,13-trimethyl-17-[(Z)-2-tributylstannylethenyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 177383696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).