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

C22H27ClO6 — CID 175539169

IUPAC(8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride
SMILESC[C@@]12C(=CC(=O)CC1C(=O)Cl)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C22H27ClO6/c1-21-11(6-12(26)7-16(21)20(23)29)2-3-13-14-4-5-15(18(28)9-24)22(14,10-25)8-17(27)19(13)21/h6,10,13-17,19,24,27H,2-5,7-9H2,1H3/t13-,14-,15+,16?,17-,19+,21+,22+/m0/s1
InChIKeyITUASNUHNLSEFH-DTABTNNISA-N
MW422.91 g/mol
LogP1.84
Rot. Bonds4

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

(8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride (PubChem CID 175539169) has the molecular formula C22H27ClO6 and a molecular weight of 422.91 g/mol. Its IUPAC name is (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride.

Molecular Properties

Compound Name(8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride
PubChem CID175539169
Molecular FormulaC22H27ClO6
Molecular Weight422.91 g/mol
Exact Mass422.15
IUPAC Name(8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride
SMILESC[C@@]12C(=CC(=O)CC1C(=O)Cl)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C22H27ClO6/c1-21-11(6-12(26)7-16(21)20(23)29)2-3-13-14-4-5-15(18(28)9-24)22(14,10-25)8-17(27)19(13)21/h6,10,13-17,19,24,27H,2-5,7-9H2,1H3/t13-,14-,15+,16?,17-,19+,21+,22+/m0/s1
InChIKeyITUASNUHNLSEFH-DTABTNNISA-N
XLogP1.84
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 154825185
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-3-oxo-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 163534936
(1R,8S,9S,10R,13S,14S,17S)-1-hydroxy-17-(2-hydroxyacetyl)-10-methyl-13-propa-1,2-dienyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88742947
(3S,5S,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 11646280
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 87812417
(8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 22296078
(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 162345579
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride?
The IUPAC name of (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride (CID 175539169) is (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride.
What is the SMILES notation for (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride?
The canonical SMILES for (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride is C[C@@]12C(=CC(=O)CC1C(=O)Cl)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12.
What is the InChIKey of (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride?
The InChIKey is ITUASNUHNLSEFH-DTABTNNISA-N. The full InChI is InChI=1S/C22H27ClO6/c1-21-11(6-12(26)7-16(21)20(23)29)2-3-13-14-4-5-15(18(28)9-24)22(14,10-25)8-17(27)19(13)21/h6,10,13-17,19,24,27H,2-5,7-9H2,1H3/t13-,14-,15+,16?,17-,19+,21+,22+/m0/s1.
What are the key properties of (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride?
(8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride has a molecular weight of 422.91 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,11S,13R,14S,17S)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carbonyl chloride is sourced from PubChem (CID 175539169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).