(8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C19H28O — CID 14055920

IUPAC(8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C19H28O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h6,16-18H,3-5,7-12H2,1-2H3/t16-,17-,18+,19+/m1/s1
InChIKeyCZVLELWCMFBHBN-YRXWBPOGSA-N
MW272.43 g/mol
LogP5.23
Rot. Bonds1

About (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 14055920) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID14055920
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1
InChIInChI=1S/C19H28O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h6,16-18H,3-5,7-12H2,1-2H3/t16-,17-,18+,19+/m1/s1
InChIKeyCZVLELWCMFBHBN-YRXWBPOGSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.23
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,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 14055920) is (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)C1.
What is the InChIKey of (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is CZVLELWCMFBHBN-YRXWBPOGSA-N. The full InChI is InChI=1S/C19H28O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h6,16-18H,3-5,7-12H2,1-2H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8S,9S,13S,14S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 272.43 g/mol, XLogP of 5.23, 1 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-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 14055920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).