(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C18H24O2 — CID 70261450

IUPAC(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESO=C1C=C2CC[C@@H]3C(=C2CC1)CC[C@]1(CO)CCC[C@@H]31
InChIInChI=1S/C18H24O2/c19-11-18-8-1-2-17(18)16-5-3-12-10-13(20)4-6-14(12)15(16)7-9-18/h10,16-17,19H,1-9,11H2/t16-,17+,18+/m1/s1
InChIKeyDTWWTEBCZZNSQG-SQNIBIBYSA-N
MW272.39 g/mol
LogP3.55
Rot. Bonds1

About (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70261450) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70261450
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESO=C1C=C2CC[C@@H]3C(=C2CC1)CC[C@]1(CO)CCC[C@@H]31
InChIInChI=1S/C18H24O2/c19-11-18-8-1-2-17(18)16-5-3-12-10-13(20)4-6-14(12)15(16)7-9-18/h10,16-17,19H,1-9,11H2/t16-,17+,18+/m1/s1
InChIKeyDTWWTEBCZZNSQG-SQNIBIBYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70261450) is (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is O=C1C=C2CC[C@@H]3C(=C2CC1)CC[C@]1(CO)CCC[C@@H]31.
What is the InChIKey of (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is DTWWTEBCZZNSQG-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H24O2/c19-11-18-8-1-2-17(18)16-5-3-12-10-13(20)4-6-14(12)15(16)7-9-18/h10,16-17,19H,1-9,11H2/t16-,17+,18+/m1/s1.
What are the key properties of (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 272.39 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70261450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).