(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

C28H40O — CID 91367680

IUPAC(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
SMILESCC=C1CCC2C3CCC4CCCC[C@]4(C)[C@@]3(OCc3ccccc3)CC[C@]12C
InChIInChI=1S/C28H40O/c1-4-22-13-15-24-25-16-14-23-12-8-9-17-27(23,3)28(25,19-18-26(22,24)2)29-20-21-10-6-5-7-11-21/h4-7,10-11,23-25H,8-9,12-20H2,1-3H3/t23?,24?,25?,26-,27+,28-/m1/s1
InChIKeyDTWNLOZLWVAZEG-AIVSTUOQSA-N
MW392.63 g/mol
LogP7.70
Rot. Bonds3

About (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

(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 (PubChem CID 91367680) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91367680
Molecular FormulaC28H40O
Molecular Weight392.63 g/mol
Exact Mass392.31
IUPAC Name(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
SMILESCC=C1CCC2C3CCC4CCCC[C@]4(C)[C@@]3(OCc3ccccc3)CC[C@]12C
InChIInChI=1S/C28H40O/c1-4-22-13-15-24-25-16-14-23-12-8-9-17-27(23,3)28(25,19-18-26(22,24)2)29-20-21-10-6-5-7-11-21/h4-7,10-11,23-25H,8-9,12-20H2,1-3H3/t23?,24?,25?,26-,27+,28-/m1/s1
InChIKeyDTWNLOZLWVAZEG-AIVSTUOQSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
CID 21160609
(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
(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 53363546
(8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 57247760
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CID 174805076
[(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C1CCC2C3CCC4CCCC[C@]4(C)[C@@]3(OCc3ccccc3)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DTWNLOZLWVAZEG-AIVSTUOQSA-N. The full InChI is InChI=1S/C28H40O/c1-4-22-13-15-24-25-16-14-23-12-8-9-17-27(23,3)28(25,19-18-26(22,24)2)29-20-21-10-6-5-7-11-21/h4-7,10-11,23-25H,8-9,12-20H2,1-3H3/t23?,24?,25?,26-,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.63 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91367680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).