[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H34O5 — CID 125034270

IUPAC[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(C)=O)[C@]2(C)CC1
InChIInChI=1S/C24H34O5/c1-15(25)29-14-21(26)24(27)12-9-20-18-6-5-16-13-17(28-4)7-10-22(16,2)19(18)8-11-23(20,24)3/h5,13,18-20,27H,6-12,14H2,1-4H3/t18-,19+,20+,22-,23-,24+/m1/s1
InChIKeyIFPCMALVGSJXQO-ONJLRMBPSA-N
MW402.53 g/mol
LogP3.95
Rot. Bonds4

About [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 125034270) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID125034270
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(C)=O)[C@]2(C)CC1
InChIInChI=1S/C24H34O5/c1-15(25)29-14-21(26)24(27)12-9-20-18-6-5-16-13-17(28-4)7-10-22(16,2)19(18)8-11-23(20,24)3/h5,13,18-20,27H,6-12,14H2,1-4H3/t18-,19+,20+,22-,23-,24+/m1/s1
InChIKeyIFPCMALVGSJXQO-ONJLRMBPSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
[2-[(6S,8R,9R,10S,13S,14S,17R)-17-hydroxy-6,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970516
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
CID 91232531
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 125034270) is [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(O)C(=O)COC(C)=O)[C@]2(C)CC1.
What is the InChIKey of [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is IFPCMALVGSJXQO-ONJLRMBPSA-N. The full InChI is InChI=1S/C24H34O5/c1-15(25)29-14-21(26)24(27)12-9-20-18-6-5-16-13-17(28-4)7-10-22(16,2)19(18)8-11-23(20,24)3/h5,13,18-20,27H,6-12,14H2,1-4H3/t18-,19+,20+,22-,23-,24+/m1/s1.
What are the key properties of [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 402.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 125034270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).