(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one

C18H16O2 — CID 98511136

IUPAC(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one
SMILESCOc1ccc2c3c(ccc2c1)C1=CC(=O)C[C@@H]1CC3
InChIInChI=1S/C18H16O2/c1-20-14-4-7-15-12(9-14)3-6-17-16(15)5-2-11-8-13(19)10-18(11)17/h3-4,6-7,9-11H,2,5,8H2,1H3/t11-/m0/s1
InChIKeyDILZOOFHFFJGRI-NSHDSACASA-N
MW264.32 g/mol
LogP3.77
Rot. Bonds1

About (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one

(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one (PubChem CID 98511136) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one
PubChem CID98511136
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one
SMILESCOc1ccc2c3c(ccc2c1)C1=CC(=O)C[C@@H]1CC3
InChIInChI=1S/C18H16O2/c1-20-14-4-7-15-12(9-14)3-6-17-16(15)5-2-11-8-13(19)10-18(11)17/h3-4,6-7,9-11H,2,5,8H2,1H3/t11-/m0/s1
InChIKeyDILZOOFHFFJGRI-NSHDSACASA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10932845
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CID 57376665
(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
CID 101287778
3-methoxy-11-methyl-15,16-dihydrocyclopenta[a]phenanthren-17-one
CID 10084827
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CID 14924019
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
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CID 626328
7-methoxy-3-methyl-1,2-dihydrobenzo[e]phosphindole 3-oxide
CID 12500022
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 22295889
(13S)-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthren-17-ol
CID 22295689
(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 125489078

Frequently Asked Questions

What is the IUPAC name of (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one (CID 98511136) is (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one is COc1ccc2c3c(ccc2c1)C1=CC(=O)C[C@@H]1CC3.
What is the InChIKey of (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is DILZOOFHFFJGRI-NSHDSACASA-N. The full InChI is InChI=1S/C18H16O2/c1-20-14-4-7-15-12(9-14)3-6-17-16(15)5-2-11-8-13(19)10-18(11)17/h3-4,6-7,9-11H,2,5,8H2,1H3/t11-/m0/s1.
What are the key properties of (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one?
(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 264.32 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 98511136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).