(3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone

C28H39ClO3 — CID 121370903

IUPAC(3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4cccc(Cl)c4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H39ClO3/c1-26(31)13-14-28(17-32-3)19(16-26)7-8-21-22-9-10-24(27(22,2)12-11-23(21)28)25(30)18-5-4-6-20(29)15-18/h4-6,15,19,21-24,31H,7-14,16-17H2,1-3H3/t19-,21-,22-,23-,24+,26+,27-,28+/m0/s1
InChIKeyFODSKZCLBDKVNX-WOIMZXFXSA-N
MW459.07 g/mol
LogP6.56
Rot. Bonds4

About (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone

(3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone (PubChem CID 121370903) has the molecular formula C28H39ClO3 and a molecular weight of 459.07 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
PubChem CID121370903
Molecular FormulaC28H39ClO3
Molecular Weight459.07 g/mol
Exact Mass458.26
IUPAC Name(3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4cccc(Cl)c4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H39ClO3/c1-26(31)13-14-28(17-32-3)19(16-26)7-8-21-22-9-10-24(27(22,2)12-11-23(21)28)25(30)18-5-4-6-20(29)15-18/h4-6,15,19,21-24,31H,7-14,16-17H2,1-3H3/t19-,21-,22-,23-,24+,26+,27-,28+/m0/s1
InChIKeyFODSKZCLBDKVNX-WOIMZXFXSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.07
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(3-methylphenyl)methanone
CID 170199863
2-(5-chloro-2,3-dihydrobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163679858
2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156626717
2-(benzimidazol-1-yl)-1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123995411
1-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methoxybenzotriazol-2-yl)ethanone
CID 123346804
[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121370258
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methoxyindazol-1-yl)ethanone
CID 122501819
2-(4,5-dimethoxybenzotriazol-2-yl)-1-[(3R,5S,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 155236504
N'-[amino-[2-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 155236514
[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-phenylphenyl)methanone
CID 121370984
1,3-benzodioxol-5-yl-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
CID 155180614

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone (CID 121370903) is (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone is COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4cccc(Cl)c4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?
The InChIKey is FODSKZCLBDKVNX-WOIMZXFXSA-N. The full InChI is InChI=1S/C28H39ClO3/c1-26(31)13-14-28(17-32-3)19(16-26)7-8-21-22-9-10-24(27(22,2)12-11-23(21)28)25(30)18-5-4-6-20(29)15-18/h4-6,15,19,21-24,31H,7-14,16-17H2,1-3H3/t19-,21-,22-,23-,24+,26+,27-,28+/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?
(3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone has a molecular weight of 459.07 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone is sourced from PubChem (CID 121370903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).