(8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C21H28O — CID 46882436

IUPAC(8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=Cc1cc2c(cc1OC)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C21H28O/c1-4-14-12-15-7-8-17-16(18(15)13-20(14)22-3)9-11-21(2)10-5-6-19(17)21/h4,12-13,16-17,19H,1,5-11H2,2-3H3/t16-,17+,19-,21-/m0/s1
InChIKeyUHLTXTNFFWSHOH-NZGUISNBSA-N
MW296.45 g/mol
LogP5.58
Rot. Bonds2

About (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 46882436) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID46882436
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=Cc1cc2c(cc1OC)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C21H28O/c1-4-14-12-15-7-8-17-16(18(15)13-20(14)22-3)9-11-21(2)10-5-6-19(17)21/h4,12-13,16-17,19H,1,5-11H2,2-3H3/t16-,17+,19-,21-/m0/s1
InChIKeyUHLTXTNFFWSHOH-NZGUISNBSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 46882436) is (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=Cc1cc2c(cc1OC)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2.
What is the InChIKey of (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is UHLTXTNFFWSHOH-NZGUISNBSA-N. The full InChI is InChI=1S/C21H28O/c1-4-14-12-15-7-8-17-16(18(15)13-20(14)22-3)9-11-21(2)10-5-6-19(17)21/h4,12-13,16-17,19H,1,5-11H2,2-3H3/t16-,17+,19-,21-/m0/s1.
What are the key properties of (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 296.45 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-3-ethenyl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 46882436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).