[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate

C27H40O8 — CID 99601628

IUPAC[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@@H](C[C@H](OC(C)=O)[C@H]3CC4(CC[C@]23C)OCCO4)[C@@H]2CCC[C@@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C27H40O8/c1-15(28)33-21-13-18-19-7-6-8-26(19,5)24(35-17(3)30)23(34-16(2)29)22(18)25(4)9-10-27(14-20(21)25)31-11-12-32-27/h18-24H,6-14H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyZXPXOMWDXZTQRM-CBIJTAIPSA-N
MW492.61 g/mol
LogP3.79
Rot. Bonds3

About [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate

[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate (PubChem CID 99601628) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate
PubChem CID99601628
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@@H](C[C@H](OC(C)=O)[C@H]3CC4(CC[C@]23C)OCCO4)[C@@H]2CCC[C@@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C27H40O8/c1-15(28)33-21-13-18-19-7-6-8-26(19,5)24(35-17(3)30)23(34-16(2)29)22(18)25(4)9-10-27(14-20(21)25)31-11-12-32-27/h18-24H,6-14H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+/m0/s1
InChIKeyZXPXOMWDXZTQRM-CBIJTAIPSA-N
XLogP3.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate with MolForge

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Related Compounds

[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
[(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67684259
(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
CID 51346546
CID 69133323
CID 69133323
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(2S,3S,5S,8R,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14932061
[(2S,3S,5S,8R,9S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 172873881
[(10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154790164
[(3S,5S,10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
CID 52993664
[(5'R,8'S,9'R,10'R,11'R,13'S,14'R,17'R)-17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl] acetate
CID 124900505
[(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
CID 23641206
CID 69010883
CID 69010883

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate?
The IUPAC name of [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate (CID 99601628) is [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate.
What is the SMILES notation for [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate?
The canonical SMILES for [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H](OC(C)=O)[C@H]3CC4(CC[C@]23C)OCCO4)[C@@H]2CCC[C@@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate?
The InChIKey is ZXPXOMWDXZTQRM-CBIJTAIPSA-N. The full InChI is InChI=1S/C27H40O8/c1-15(28)33-21-13-18-19-7-6-8-26(19,5)24(35-17(3)30)23(34-16(2)29)22(18)25(4)9-10-27(14-20(21)25)31-11-12-32-27/h18-24H,6-14H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+/m0/s1.
What are the key properties of [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate?
[(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate has a molecular weight of 492.61 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,8S,9S,10S,11S,12R,13R,14S)-11,12-diacetyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-6-yl] acetate is sourced from PubChem (CID 99601628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).