(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

C19H24O — CID 70558863

IUPAC(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H24O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h5-8,12,16-18H,3-4,9-11H2,1-2H3/t16-,17-,18+,19+/m1/s1
InChIKeyUZQLQQBKLUZFKR-YRXWBPOGSA-N
MW268.40 g/mol
LogP5.02
Rot. Bonds1

About (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (PubChem CID 70558863) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
PubChem CID70558863
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H24O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h5-8,12,16-18H,3-4,9-11H2,1-2H3/t16-,17-,18+,19+/m1/s1
InChIKeyUZQLQQBKLUZFKR-YRXWBPOGSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.02
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-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (CID 70558863) is (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is COc1ccc2c(c1)C=C[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
The InChIKey is UZQLQQBKLUZFKR-YRXWBPOGSA-N. The full InChI is InChI=1S/C19H24O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h5-8,12,16-18H,3-4,9-11H2,1-2H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?
(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene has a molecular weight of 268.40 g/mol, XLogP of 5.02, 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-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 70558863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).