[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate

C27H38O6S — CID 58635939

IUPAC[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C3CC=C4CC5(CCC4(CSC(C)=O)C3CC[C@]12C)OCCO5
InChIInChI=1S/C27H38O6S/c1-17(28)31-15-24(30)23-7-6-21-20-5-4-19-14-27(32-12-13-33-27)11-10-26(19,16-34-18(2)29)22(20)8-9-25(21,23)3/h4,20-23H,5-16H2,1-3H3/t20?,21?,22?,23?,25-,26?/m0/s1
InChIKeyVZKKIXAEWAYGDP-PVKBTOEVSA-N
MW490.66 g/mol
LogP4.70
Rot. Bonds5

About [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate

[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate (PubChem CID 58635939) has the molecular formula C27H38O6S and a molecular weight of 490.66 g/mol. Its IUPAC name is [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate
PubChem CID58635939
Molecular FormulaC27H38O6S
Molecular Weight490.66 g/mol
Exact Mass490.24
IUPAC Name[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1CCC2C3CC=C4CC5(CCC4(CSC(C)=O)C3CC[C@]12C)OCCO5
InChIInChI=1S/C27H38O6S/c1-17(28)31-15-24(30)23-7-6-21-20-5-4-19-14-27(32-12-13-33-27)11-10-26(19,16-34-18(2)29)22(20)8-9-25(21,23)3/h4,20-23H,5-16H2,1-3H3/t20?,21?,22?,23?,25-,26?/m0/s1
InChIKeyVZKKIXAEWAYGDP-PVKBTOEVSA-N
XLogP4.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831
CID 22847993
CID 22847993
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
CID 11868814
(8R,9S,10R,13S,14S,17S)-10-ethyl-17-methoxy-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 90346949
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]prop-2-en-1-ol
CID 165343755
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
CID 13370497
CID 13370497
[2-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11617759
[2-[(3R,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125031081
[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362

Frequently Asked Questions

What is the IUPAC name of [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate (CID 58635939) is [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CCC2C3CC=C4CC5(CCC4(CSC(C)=O)C3CC[C@]12C)OCCO5.
What is the InChIKey of [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate?
The InChIKey is VZKKIXAEWAYGDP-PVKBTOEVSA-N. The full InChI is InChI=1S/C27H38O6S/c1-17(28)31-15-24(30)23-7-6-21-20-5-4-19-14-27(32-12-13-33-27)11-10-26(19,16-34-18(2)29)22(20)8-9-25(21,23)3/h4,20-23H,5-16H2,1-3H3/t20?,21?,22?,23?,25-,26?/m0/s1.
What are the key properties of [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate?
[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate has a molecular weight of 490.66 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58635939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).