[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate

C30H48O7 — CID 70616498

IUPAC[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(=O)C(C)(C)C)CC[C@]12O
InChIInChI=1S/C30H48O7/c1-18(36-26(33)27(4,5)6)23-12-15-30(34)25-9-8-21-16-22(37-20(3)32)10-14-29(21,17-35-19(2)31)24(25)11-13-28(23,30)7/h18,21-25,34H,8-17H2,1-7H3/t18-,21?,22-,23+,24-,25+,28+,29+,30-/m0/s1
InChIKeyVKDCMDBWRCRBEJ-YUEYKTSVSA-N
MW520.71 g/mol
LogP5.21
Rot. Bonds5

About [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate

[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 70616498) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
PubChem CID70616498
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(=O)C(C)(C)C)CC[C@]12O
InChIInChI=1S/C30H48O7/c1-18(36-26(33)27(4,5)6)23-12-15-30(34)25-9-8-21-16-22(37-20(3)32)10-14-29(21,17-35-19(2)31)24(25)11-13-28(23,30)7/h18,21-25,34H,8-17H2,1-7H3/t18-,21?,22-,23+,24-,25+,28+,29+,30-/m0/s1
InChIKeyVKDCMDBWRCRBEJ-YUEYKTSVSA-N
XLogP5.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70616158
[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 22804265
1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
CID 88810816
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] prop-2-enoate
CID 3051368
[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 4624157
[(3S,5S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 162929700
[(3R,5S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-9-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030119
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(E)-2-nitroethenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10573358
[(3R,5S,8R,9S,10S,11S,13R,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032236

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate (CID 70616498) is [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate is CC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(=O)C(C)(C)C)CC[C@]12O.
What is the InChIKey of [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
The InChIKey is VKDCMDBWRCRBEJ-YUEYKTSVSA-N. The full InChI is InChI=1S/C30H48O7/c1-18(36-26(33)27(4,5)6)23-12-15-30(34)25-9-8-21-16-22(37-20(3)32)10-14-29(21,17-35-19(2)31)24(25)11-13-28(23,30)7/h18,21-25,34H,8-17H2,1-7H3/t18-,21?,22-,23+,24-,25+,28+,29+,30-/m0/s1.
What are the key properties of [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 520.71 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70616498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).