[2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C27H38O6 — CID 56616977

IUPAC[2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOCOC[C@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)COC(C)=O
InChIInChI=1S/C27H38O6/c1-16-10-20-21(26(3)8-6-19(29)12-22(16)26)7-9-27(4)23(20)11-18(13-32-15-31-5)25(27)24(30)14-33-17(2)28/h7,12,16,18,20,23,25H,6,8-11,13-15H2,1-5H3/t16-,18+,20+,23-,25+,26+,27-/m0/s1
InChIKeyJAGJSJGEYAUFTP-QOYWCYJRSA-N
MW458.60 g/mol
LogP4.28
Rot. Bonds7

About [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 56616977) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID56616977
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCOCOC[C@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)COC(C)=O
InChIInChI=1S/C27H38O6/c1-16-10-20-21(26(3)8-6-19(29)12-22(16)26)7-9-27(4)23(20)11-18(13-32-15-31-5)25(27)24(30)14-33-17(2)28/h7,12,16,18,20,23,25H,6,8-11,13-15H2,1-5H3/t16-,18+,20+,23-,25+,26+,27-/m0/s1
InChIKeyJAGJSJGEYAUFTP-QOYWCYJRSA-N
XLogP4.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820634
(6S,10R,13S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53492197
(6S,8S,10R,13S,14S,16S,17R)-16-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131854680
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
[2-(10,13-dimethyl-3-sulfanylidene-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 142863266
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(8S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12951814

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 56616977) is [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is COCOC[C@H]1C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)COC(C)=O.
What is the InChIKey of [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is JAGJSJGEYAUFTP-QOYWCYJRSA-N. The full InChI is InChI=1S/C27H38O6/c1-16-10-20-21(26(3)8-6-19(29)12-22(16)26)7-9-27(4)23(20)11-18(13-32-15-31-5)25(27)24(30)14-33-17(2)28/h7,12,16,18,20,23,25H,6,8-11,13-15H2,1-5H3/t16-,18+,20+,23-,25+,26+,27-/m0/s1.
What are the key properties of [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 458.60 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,10R,13S,14S,16S,17S)-16-(methoxymethoxymethyl)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 56616977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).