(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C28H47ClO3 — CID 10528238

IUPAC(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47ClO3/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,31-32H,7-14H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
InChIKeyLQNBDHQKHUPHPP-ZNRBATEGSA-N
MW467.13 g/mol
LogP6.08
Rot. Bonds5

About (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 10528238) has the molecular formula C28H47ClO3 and a molecular weight of 467.13 g/mol. Its IUPAC name is (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID10528238
Molecular FormulaC28H47ClO3
Molecular Weight467.13 g/mol
Exact Mass466.32
IUPAC Name(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H47ClO3/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,31-32H,7-14H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
InChIKeyLQNBDHQKHUPHPP-ZNRBATEGSA-N
XLogP6.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.13
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 162934047
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 154497556
(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3S,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10718907
(2R,3S,10R,13S,17R)-17-[(3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70861779
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039044
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 13039037
(2R,3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437148
(2S,3R,5S,8R,9S,10R,13R,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 161437149
(2R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 102510706
[17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 162947257
(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-dodecoxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 101028254
(1S,2R,4S,6R,8S,11S,12S,15R,16S)-2,16-dimethyl-15-[(2S,3R,4R,5S)-7,7,7-trideuterio-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-9-one
CID 102373389

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 10528238) is (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is LQNBDHQKHUPHPP-ZNRBATEGSA-N. The full InChI is InChI=1S/C28H47ClO3/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,31-32H,7-14H2,1-6H3/t16-,17+,18+,19+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1.
What are the key properties of (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 467.13 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10R,13S,14S,17R)-3-chloro-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10528238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).