(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

C42H52O3 — CID 58711008

IUPAC(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
SMILESC/C=C1/CCC2C3C(OCc4ccccc4)[C@H](OCc4ccccc4)C4C[C@H](OCc5ccccc5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C42H52O3/c1-4-33-20-21-35-38-36(23-25-41(33,35)2)42(3)24-22-34(43-27-30-14-8-5-9-15-30)26-37(42)39(44-28-31-16-10-6-11-17-31)40(38)45-29-32-18-12-7-13-19-32/h4-19,34-40H,20-29H2,1-3H3/b33-4-/t34-,35?,36?,37?,38?,39-,40?,41-,42-/m1/s1
InChIKeyCPAYZZGQEADPSU-MMOQPDSSSA-N
MW604.88 g/mol
LogP9.95
Rot. Bonds9

About (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 58711008) has the molecular formula C42H52O3 and a molecular weight of 604.88 g/mol. Its IUPAC name is (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID58711008
Molecular FormulaC42H52O3
Molecular Weight604.88 g/mol
Exact Mass604.39
IUPAC Name(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
SMILESC/C=C1/CCC2C3C(OCc4ccccc4)[C@H](OCc4ccccc4)C4C[C@H](OCc5ccccc5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C42H52O3/c1-4-33-20-21-35-38-36(23-25-41(33,35)2)42(3)24-22-34(43-27-30-14-8-5-9-15-30)26-37(42)39(44-28-31-16-10-6-11-17-31)40(38)45-29-32-18-12-7-13-19-32/h4-19,34-40H,20-29H2,1-3H3/b33-4-/t34-,35?,36?,37?,38?,39-,40?,41-,42-/m1/s1
InChIKeyCPAYZZGQEADPSU-MMOQPDSSSA-N
XLogP9.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.88
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 58651687
(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 58710986
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233
[(1R,2R,6R,7S,9R,12R,13S,16S,17E,20S)-17-ethylidene-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 11144198
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
(3S,5R,8S,9R,10S,13S,14S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163042279
(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
CID 142094530
(9R,10S,13S)-17-ethylidene-10,13-dimethyl-9-phenylmethoxy-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91367680
(3R,6R,7R,10R,13S,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;hydrochloride
CID 162314369
[(3R,5R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
CID 100971777
1-[(3S,7S,8S,9S,10R,13S,14S,17S)-7-bromo-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 18649300

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (CID 58711008) is (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is C/C=C1/CCC2C3C(OCc4ccccc4)[C@H](OCc4ccccc4)C4C[C@H](OCc5ccccc5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is CPAYZZGQEADPSU-MMOQPDSSSA-N. The full InChI is InChI=1S/C42H52O3/c1-4-33-20-21-35-38-36(23-25-41(33,35)2)42(3)24-22-34(43-27-30-14-8-5-9-15-30)26-37(42)39(44-28-31-16-10-6-11-17-31)40(38)45-29-32-18-12-7-13-19-32/h4-19,34-40H,20-29H2,1-3H3/b33-4-/t34-,35?,36?,37?,38?,39-,40?,41-,42-/m1/s1.
What are the key properties of (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
(3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 604.88 g/mol, XLogP of 9.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 58711008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).