(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C26H37ClO6 — CID 95162347

IUPAC(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCO[C@@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H37ClO6/c1-6-32-16(3)33-14-22(30)26(31)15(2)11-20-19-8-7-17-12-18(28)9-10-23(17,4)25(19,27)21(29)13-24(20,26)5/h9-10,12,15-16,19-21,29,31H,6-8,11,13-14H2,1-5H3/t15-,16+,19-,20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyRLNQDLKMYGWRFP-SIBGTFAKSA-N
MW481.03 g/mol
LogP3.57
Rot. Bonds6

About (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 95162347) has the molecular formula C26H37ClO6 and a molecular weight of 481.03 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID95162347
Molecular FormulaC26H37ClO6
Molecular Weight481.03 g/mol
Exact Mass480.23
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCO[C@@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H37ClO6/c1-6-32-16(3)33-14-22(30)26(31)15(2)11-20-19-8-7-17-12-18(28)9-10-23(17,4)25(19,27)21(29)13-24(20,26)5/h9-10,12,15-16,19-21,29,31H,6-8,11,13-14H2,1-5H3/t15-,16+,19-,20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyRLNQDLKMYGWRFP-SIBGTFAKSA-N
XLogP3.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(2-aminoacetyl)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 59223631
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide
CID 59223636
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70581990
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 146479310
4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
CID 59190043
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793368
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793375
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 10049987

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 95162347) is (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CCO[C@@H](C)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RLNQDLKMYGWRFP-SIBGTFAKSA-N. The full InChI is InChI=1S/C26H37ClO6/c1-6-32-16(3)33-14-22(30)26(31)15(2)11-20-19-8-7-17-12-18(28)9-10-23(17,4)25(19,27)21(29)13-24(20,26)5/h9-10,12,15-16,19-21,29,31H,6-8,11,13-14H2,1-5H3/t15-,16+,19-,20-,21-,23-,24-,25-,26-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 481.03 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 95162347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).