(8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

C20H28O — CID 54337240

IUPAC(8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CC[C@H]3[C@@H]4CCC(C)=C4CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C20H28O/c1-13-4-6-17-16(13)8-9-19-18(17)7-5-14-12-15(21-3)10-11-20(14,19)2/h5,12,17-19H,4,6-11H2,1-3H3/t17-,18+,19+,20+/m1/s1
InChIKeyTWIOOIXVLWXDNI-FYQPLNBISA-N
MW284.44 g/mol
LogP5.40
Rot. Bonds1

About (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

(8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 54337240) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID54337240
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CC[C@H]3[C@@H]4CCC(C)=C4CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C20H28O/c1-13-4-6-17-16(13)8-9-19-18(17)7-5-14-12-15(21-3)10-11-20(14,19)2/h5,12,17-19H,4,6-11H2,1-3H3/t17-,18+,19+,20+/m1/s1
InChIKeyTWIOOIXVLWXDNI-FYQPLNBISA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 54337240) is (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC1=CC2=CC[C@H]3[C@@H]4CCC(C)=C4CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is TWIOOIXVLWXDNI-FYQPLNBISA-N. The full InChI is InChI=1S/C20H28O/c1-13-4-6-17-16(13)8-9-19-18(17)7-5-14-12-15(21-3)10-11-20(14,19)2/h5,12,17-19H,4,6-11H2,1-3H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene has a molecular weight of 284.44 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,14S)-3-methoxy-10,17-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54337240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).