[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate

C32H44O9S — CID 57181148

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate
SMILESCCC(=O)OC(OC(=O)CC)(OC(=O)CC)C(=O)[C@H]1CC[C@H]2[C@@H]3C(SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44O9S/c1-7-25(35)39-32(40-26(36)8-2,41-27(37)9-3)29(38)23-11-10-21-28-22(13-15-31(21,23)6)30(5)14-12-20(34)16-19(30)17-24(28)42-18(4)33/h16,21-24,28H,7-15,17H2,1-6H3/t21-,22-,23+,24?,28-,30-,31-/m0/s1
InChIKeyUOICSKXXCMFLIL-ZAHKFZROSA-N
MW604.76 g/mol
LogP5.48
Rot. Bonds9

About [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate

[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate (PubChem CID 57181148) has the molecular formula C32H44O9S and a molecular weight of 604.76 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate
PubChem CID57181148
Molecular FormulaC32H44O9S
Molecular Weight604.76 g/mol
Exact Mass604.27
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate
SMILESCCC(=O)OC(OC(=O)CC)(OC(=O)CC)C(=O)[C@H]1CC[C@H]2[C@@H]3C(SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H44O9S/c1-7-25(35)39-32(40-26(36)8-2,41-27(37)9-3)29(38)23-11-10-21-28-22(13-15-31(21,23)6)30(5)14-12-20(34)16-19(30)17-24(28)42-18(4)33/h16,21-24,28H,7-15,17H2,1-6H3/t21-,22-,23+,24?,28-,30-,31-/m0/s1
InChIKeyUOICSKXXCMFLIL-ZAHKFZROSA-N
XLogP5.48
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate with MolForge

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Related Compounds

[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 16657483
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
[(7R,8R,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 12832212
S-[(8S,9S,10R,13S,14S,17S)-17-(2-butoxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] propanethioate
CID 57215722
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-7-propanoylsulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
CID 57050514
[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(6S,8S,9S,10R,13S,14S,17S)-6-cyano-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88602200
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(1R,5R)-1-methoxy-10a,12a-dimethyl-8-oxo-1-(3-oxopropyl)-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-5-yl] ethanethioate
CID 142207107
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate
CID 14748916
(7,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) butanoate
CID 166888663

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate (CID 57181148) is [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate is CCC(=O)OC(OC(=O)CC)(OC(=O)CC)C(=O)[C@H]1CC[C@H]2[C@@H]3C(SC(C)=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate?
The InChIKey is UOICSKXXCMFLIL-ZAHKFZROSA-N. The full InChI is InChI=1S/C32H44O9S/c1-7-25(35)39-32(40-26(36)8-2,41-27(37)9-3)29(38)23-11-10-21-28-22(13-15-31(21,23)6)30(5)14-12-20(34)16-19(30)17-24(28)42-18(4)33/h16,21-24,28H,7-15,17H2,1-6H3/t21-,22-,23+,24?,28-,30-,31-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate?
[2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate has a molecular weight of 604.76 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-1,1-di(propanoyloxy)ethyl] propanoate is sourced from PubChem (CID 57181148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).