[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate

C24H34O5 — CID 68960755

IUPAC[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate
SMILESCCOCC(=O)OC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@H](C)C[C@@H]12
InChIInChI=1S/C24H34O5/c1-5-28-13-21(27)29-20-12-24(4)15(9-18(20)25)6-7-16-17-8-14(2)10-23(17,3)11-19(26)22(16)24/h9,12,14,16-17,19,22,26H,5-8,10-11,13H2,1-4H3/t14-,16+,17+,19+,22-,23+,24+/m1/s1
InChIKeyBKCLPCCERDHQCZ-OFIDMZMPSA-N
MW402.53 g/mol
LogP3.81
Rot. Bonds4

About [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate

[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate (PubChem CID 68960755) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate.

Molecular Properties

Compound Name[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate
PubChem CID68960755
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate
SMILESCCOCC(=O)OC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@H](C)C[C@@H]12
InChIInChI=1S/C24H34O5/c1-5-28-13-21(27)29-20-12-24(4)15(9-18(20)25)6-7-16-17-8-14(2)10-23(17,3)11-19(26)22(16)24/h9,12,14,16-17,19,22,26H,5-8,10-11,13H2,1-4H3/t14-,16+,17+,19+,22-,23+,24+/m1/s1
InChIKeyBKCLPCCERDHQCZ-OFIDMZMPSA-N
XLogP3.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate with MolForge

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Related Compounds

S-(fluoromethyl) (8S,9S,10R,13S,14S)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbothioate
CID 91351887
2-(diethoxyphosphanylmethoxy)acetaldehyde;ethane;(14S)-11-hydroxy-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142984808
(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123799041
ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 91606889
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
CID 142985183
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate?
The IUPAC name of [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate (CID 68960755) is [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate.
What is the SMILES notation for [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate?
The canonical SMILES for [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate is CCOCC(=O)OC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C[C@H](C)C[C@@H]12.
What is the InChIKey of [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate?
The InChIKey is BKCLPCCERDHQCZ-OFIDMZMPSA-N. The full InChI is InChI=1S/C24H34O5/c1-5-28-13-21(27)29-20-12-24(4)15(9-18(20)25)6-7-16-17-8-14(2)10-23(17,3)11-19(26)22(16)24/h9,12,14,16-17,19,22,26H,5-8,10-11,13H2,1-4H3/t14-,16+,17+,19+,22-,23+,24+/m1/s1.
What are the key properties of [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate?
[(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate has a molecular weight of 402.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,11S,13S,14S,16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-ethoxyacetate is sourced from PubChem (CID 68960755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).