(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C29H37ClO4 — CID 70991217

IUPAC(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC1C=C(Cl)C=C(OCC(=O)[C@@]2(O)CCC3C4C[C@H](C)C5=CC(=O)C=CC5(C)C4CCC32C)C1
InChIInChI=1S/C29H37ClO4/c1-17-11-19(30)14-21(12-17)34-16-26(32)29(33)10-7-24-22-13-18(2)25-15-20(31)5-8-27(25,3)23(22)6-9-28(24,29)4/h5,8,11,14-15,17-18,22-24,33H,6-7,9-10,12-13,16H2,1-4H3/t17?,18-,22?,23?,24?,27?,28?,29-/m0/s1
InChIKeyBROONPRRQHZQKU-IFGIRXNZSA-N
MW485.06 g/mol
LogP5.90
Rot. Bonds4

About (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 70991217) has the molecular formula C29H37ClO4 and a molecular weight of 485.06 g/mol. Its IUPAC name is (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID70991217
Molecular FormulaC29H37ClO4
Molecular Weight485.06 g/mol
Exact Mass484.24
IUPAC Name(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC1C=C(Cl)C=C(OCC(=O)[C@@]2(O)CCC3C4C[C@H](C)C5=CC(=O)C=CC5(C)C4CCC32C)C1
InChIInChI=1S/C29H37ClO4/c1-17-11-19(30)14-21(12-17)34-16-26(32)29(33)10-7-24-22-13-18(2)25-15-20(31)5-8-27(25,3)23(22)6-9-28(24,29)4/h5,8,11,14-15,17-18,22-24,33H,6-7,9-10,12-13,16H2,1-4H3/t17?,18-,22?,23?,24?,27?,28?,29-/m0/s1
InChIKeyBROONPRRQHZQKU-IFGIRXNZSA-N
XLogP5.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.06
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[2-[(10R,13S,17R)-6-bromo-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 137469324
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-propan-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70948137
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
[2-[(6R,8S,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99567559
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70617105
4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 134693961
4-[2-[(6S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 172874639
4-[2-(11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoic acid
CID 1875

Frequently Asked Questions

What is the IUPAC name of (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 70991217) is (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC1C=C(Cl)C=C(OCC(=O)[C@@]2(O)CCC3C4C[C@H](C)C5=CC(=O)C=CC5(C)C4CCC32C)C1.
What is the InChIKey of (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BROONPRRQHZQKU-IFGIRXNZSA-N. The full InChI is InChI=1S/C29H37ClO4/c1-17-11-19(30)14-21(12-17)34-16-26(32)29(33)10-7-24-22-13-18(2)25-15-20(31)5-8-27(25,3)23(22)6-9-28(24,29)4/h5,8,11,14-15,17-18,22-24,33H,6-7,9-10,12-13,16H2,1-4H3/t17?,18-,22?,23?,24?,27?,28?,29-/m0/s1.
What are the key properties of (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 485.06 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70991217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).