(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride

C20H27ClO2 — CID 57025590

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C(=O)Cl)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C20H27ClO2/c1-19-8-3-4-15(19)13-6-5-12-10-17(22)14(18(21)23)11-20(12,2)16(13)7-9-19/h10,13-16H,3-9,11H2,1-2H3/t13-,14?,15-,16+,19-,20-/m0/s1
InChIKeyATRISLZYJCXJSC-FSIHYXCMSA-N
MW334.89 g/mol
LogP4.90
Rot. Bonds1

About (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride (PubChem CID 57025590) has the molecular formula C20H27ClO2 and a molecular weight of 334.89 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
PubChem CID57025590
Molecular FormulaC20H27ClO2
Molecular Weight334.89 g/mol
Exact Mass334.17
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C(=O)Cl)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C20H27ClO2/c1-19-8-3-4-15(19)13-6-5-12-10-17(22)14(18(21)23)11-20(12,2)16(13)7-9-19/h10,13-16H,3-9,11H2,1-2H3/t13-,14?,15-,16+,19-,20-/m0/s1
InChIKeyATRISLZYJCXJSC-FSIHYXCMSA-N
XLogP4.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454
2-(2,2-dimethylpropanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91051461
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
CID 6030056
(8S,9R,10R,13R,14S)-16,16-difluoro-2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57220531
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(3S,8S,10R,13S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 168990563

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride (CID 57025590) is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C(=O)Cl)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride?
The InChIKey is ATRISLZYJCXJSC-FSIHYXCMSA-N. The full InChI is InChI=1S/C20H27ClO2/c1-19-8-3-4-15(19)13-6-5-12-10-17(22)14(18(21)23)11-20(12,2)16(13)7-9-19/h10,13-16H,3-9,11H2,1-2H3/t13-,14?,15-,16+,19-,20-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride?
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride has a molecular weight of 334.89 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride is sourced from PubChem (CID 57025590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).