17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H30O3 — CID 20566908

IUPAC17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#CCC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2C(=O)CO
InChIInChI=1S/C23H30O3/c1-3-10-23-12-9-18-17(19(23)6-7-20(23)21(26)14-24)5-4-15-13-16(25)8-11-22(15,18)2/h1,13,17-20,24H,4-12,14H2,2H3
InChIKeyHEPLOTWQTPMDBG-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.70
Rot. Bonds3

About 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 20566908) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID20566908
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#CCC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2C(=O)CO
InChIInChI=1S/C23H30O3/c1-3-10-23-12-9-18-17(19(23)6-7-20(23)21(26)14-24)5-4-15-13-16(25)8-11-22(15,18)2/h1,13,17-20,24H,4-12,14H2,2H3
InChIKeyHEPLOTWQTPMDBG-UHFFFAOYSA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69121351
(8R,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-13-(1-hydroxy-3-oxoprop-2-enyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56625887
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 138734485

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 20566908) is 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C#CCC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2C(=O)CO.
What is the InChIKey of 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HEPLOTWQTPMDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-3-10-23-12-9-18-17(19(23)6-7-20(23)21(26)14-24)5-4-15-13-16(25)8-11-22(15,18)2/h1,13,17-20,24H,4-12,14H2,2H3.
What are the key properties of 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 354.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 20566908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).