(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C33H54O3Sn — CID 70401423

IUPAC(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCCC[Sn](/C=C\[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C)(CCCC)CCCC
InChIInChI=1S/C21H27O3.3C4H9.Sn/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2;3*1-3-4-2;/h1,4,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3;3*1,3-4H2,2H3;/t16-,17-,18-,19+,20-,21-;;;;/m0..../s1
InChIKeyNMHKYQRPZMVLHC-ILPXOQTDSA-N
MW617.50 g/mol
LogP8.55
Rot. Bonds12

About (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70401423) has the molecular formula C33H54O3Sn and a molecular weight of 617.50 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID70401423
Molecular FormulaC33H54O3Sn
Molecular Weight617.50 g/mol
Exact Mass618.31
IUPAC Name(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCCC[Sn](/C=C\[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C)(CCCC)CCCC
InChIInChI=1S/C21H27O3.3C4H9.Sn/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2;3*1-3-4-2;/h1,4,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3;3*1,3-4H2,2H3;/t16-,17-,18-,19+,20-,21-;;;;/m0..../s1
InChIKeyNMHKYQRPZMVLHC-ILPXOQTDSA-N
XLogP8.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
(8S,9S,11S,13S,14S,17R)-17-ethynyl-3,11-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 162950243
(8R,9S,13S,14S,17S)-17-(2-iodoethenyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57136234
8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
(8S,9S,11S,13S,14S,16S,17S)-16-fluoro-11-methoxy-13-methyl-17-(2-trimethylsilylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10387217
1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125481273
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
CID 11814231
CID 11814231
(8S,9R,11S,13S,14S)-11-(butoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11175781
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-17-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143559763

Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 70401423) is (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CCCC[Sn](/C=C\[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C)(CCCC)CCCC.
What is the InChIKey of (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NMHKYQRPZMVLHC-ILPXOQTDSA-N. The full InChI is InChI=1S/C21H27O3.3C4H9.Sn/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2;3*1-3-4-2;/h1,4,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3;3*1,3-4H2,2H3;/t16-,17-,18-,19+,20-,21-;;;;/m0..../s1.
What are the key properties of (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 617.50 g/mol, XLogP of 8.55, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17R)-11-methoxy-13-methyl-17-[(Z)-2-tributylstannylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70401423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).