3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one

C22H32O3 — CID 4566932

IUPAC3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(C(=O)C=CO)CCC12
InChIInChI=1S/C22H32O3/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20(25)9-12-23)22(17,2)11-8-18(16)21/h3,9,12,15-19,23-24H,4-8,10-11,13H2,1-2H3
InChIKeyFVRSZRQIIWPOJR-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.57
Rot. Bonds2

About 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one

3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one (PubChem CID 4566932) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
PubChem CID4566932
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(C(=O)C=CO)CCC12
InChIInChI=1S/C22H32O3/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20(25)9-12-23)22(17,2)11-8-18(16)21/h3,9,12,15-19,23-24H,4-8,10-11,13H2,1-2H3
InChIKeyFVRSZRQIIWPOJR-UHFFFAOYSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45155762
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
(3R,8R,9R,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124768141
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 11867775
methyl (3R,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124899254
2-hydroxy-1-[(3R,8R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124911348
methyl (3S,8R,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 929098
(E)-3-(2-chlorophenyl)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-en-1-one
CID 56850430

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one (CID 4566932) is 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one is CC12CCC(O)CC1=CCC1C2CCC2(C)C(C(=O)C=CO)CCC12.
What is the InChIKey of 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
The InChIKey is FVRSZRQIIWPOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20(25)9-12-23)22(17,2)11-8-18(16)21/h3,9,12,15-19,23-24H,4-8,10-11,13H2,1-2H3.
What are the key properties of 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one?
3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one has a molecular weight of 344.50 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-one is sourced from PubChem (CID 4566932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).