methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol

C71H82O5 — CID 157243003

IUPACmethane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol
SMILESC.C=CCC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1.C=CC[C@]1(O)C[C@@]2(C)C(CC[C@@H]2OCc2ccccc2)C2CCc3cc(OCc4ccccc4)ccc3C21
InChIInChI=1S/C35H40O3.C35H38O2.CH4/c1-3-20-35(36)24-34(2)31(18-19-32(34)38-23-26-12-8-5-9-13-26)30-16-14-27-21-28(15-17-29(27)33(30)35)37-22-25-10-6-4-7-11-25;1-3-10-28-22-35(2)32(19-20-33(35)37-24-26-13-8-5-9-14-26)31-17-15-27-21-29(16-18-30(27)34(28)31)36-23-25-11-6-4-7-12-25;/h3-13,15,17,21,30-33,36H,1,14,16,18-20,22-24H2,2H3;3-9,11-14,16,18,21,31-33H,1,10,15,17,19-20,22-24H2,2H3;1H4/t30?,31?,32-,33?,34-,35-;31?,32?,33-,35-;/m00./s1
InChIKeyAVKRMEAPYUNFFN-DSFKBDBJSA-N
MW1015.43 g/mol
LogP16.82
Rot. Bonds16

About methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol

methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol (PubChem CID 157243003) has the molecular formula C71H82O5 and a molecular weight of 1015.43 g/mol. Its IUPAC name is methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Namemethane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol
PubChem CID157243003
Molecular FormulaC71H82O5
Molecular Weight1015.43 g/mol
Exact Mass1014.62
IUPAC Namemethane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol
SMILESC.C=CCC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1.C=CC[C@]1(O)C[C@@]2(C)C(CC[C@@H]2OCc2ccccc2)C2CCc3cc(OCc4ccccc4)ccc3C21
InChIInChI=1S/C35H40O3.C35H38O2.CH4/c1-3-20-35(36)24-34(2)31(18-19-32(34)38-23-26-12-8-5-9-13-26)30-16-14-27-21-28(15-17-29(27)33(30)35)37-22-25-10-6-4-7-11-25;1-3-10-28-22-35(2)32(19-20-33(35)37-24-26-13-8-5-9-14-26)31-17-15-27-21-29(16-18-30(27)34(28)31)36-23-25-11-6-4-7-12-25;/h3-13,15,17,21,30-33,36H,1,14,16,18-20,22-24H2,2H3;3-9,11-14,16,18,21,31-33H,1,10,15,17,19-20,22-24H2,2H3;1H4/t30?,31?,32-,33?,34-,35-;31?,32?,33-,35-;/m00./s1
InChIKeyAVKRMEAPYUNFFN-DSFKBDBJSA-N
XLogP16.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.43
LogP ≤ 516.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol with MolForge

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Related Compounds

(13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 89372351
(8S,9S,13S,14S)-11-ethenyl-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 90856822
ethyl 11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-propylundec-9-enoate
CID 71205171
(8S,9R,11R,13S,14S,17S)-13-methyl-11-phenyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11692241
2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 14429692
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
ethyl (E)-11-[(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undec-9-enoate
CID 18444302
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11226251
(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11307221
(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 11143846
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90892085

Frequently Asked Questions

What is the IUPAC name of methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol?
The IUPAC name of methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol (CID 157243003) is methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol?
The canonical SMILES for methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol is C.C=CCC1=C2c3ccc(OCc4ccccc4)cc3CCC2C2CC[C@H](OCc3ccccc3)[C@@]2(C)C1.C=CC[C@]1(O)C[C@@]2(C)C(CC[C@@H]2OCc2ccccc2)C2CCc3cc(OCc4ccccc4)ccc3C21.
What is the InChIKey of methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol?
The InChIKey is AVKRMEAPYUNFFN-DSFKBDBJSA-N. The full InChI is InChI=1S/C35H40O3.C35H38O2.CH4/c1-3-20-35(36)24-34(2)31(18-19-32(34)38-23-26-12-8-5-9-13-26)30-16-14-27-21-28(15-17-29(27)33(30)35)37-22-25-10-6-4-7-11-25;1-3-10-28-22-35(2)32(19-20-33(35)37-24-26-13-8-5-9-14-26)31-17-15-27-21-29(16-18-30(27)34(28)31)36-23-25-11-6-4-7-12-25;/h3-13,15,17,21,30-33,36H,1,14,16,18-20,22-24H2,2H3;3-9,11-14,16,18,21,31-33H,1,10,15,17,19-20,22-24H2,2H3;1H4/t30?,31?,32-,33?,34-,35-;31?,32?,33-,35-;/m00./s1.
What are the key properties of methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol?
methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 1015.43 g/mol, XLogP of 16.82, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene;(11S,13S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-prop-2-enyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 157243003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).