[(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

C32H42O7 — CID 90670447

IUPAC[(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C32H42O7/c1-17-15-28(39-30(36)22(17)16-37-19(3)33)18(2)23-9-10-24-21-7-8-26-27(38-20(4)34)11-12-29(35)32(26,6)25(21)13-14-31(23,24)5/h8,11-12,18,21,23-25,27-28H,7,9-10,13-16H2,1-6H3/t18-,21-,23+,24-,25-,27-,28+,31+,32+/m0/s1
InChIKeyICWIQFOOSKBSPB-RYFXHTSQSA-N
MW538.68 g/mol
LogP5.28
Rot. Bonds5

About [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

[(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 90670447) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
PubChem CID90670447
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name[(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C32H42O7/c1-17-15-28(39-30(36)22(17)16-37-19(3)33)18(2)23-9-10-24-21-7-8-26-27(38-20(4)34)11-12-29(35)32(26,6)25(21)13-14-31(23,24)5/h8,11-12,18,21,23-25,27-28H,7,9-10,13-16H2,1-6H3/t18-,21-,23+,24-,25-,27-,28+,31+,32+/m0/s1
InChIKeyICWIQFOOSKBSPB-RYFXHTSQSA-N
XLogP5.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The IUPAC name of [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 90670447) is [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.
What is the SMILES notation for [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The canonical SMILES for [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](OC(C)=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O.
What is the InChIKey of [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The InChIKey is ICWIQFOOSKBSPB-RYFXHTSQSA-N. The full InChI is InChI=1S/C32H42O7/c1-17-15-28(39-30(36)22(17)16-37-19(3)33)18(2)23-9-10-24-21-7-8-26-27(38-20(4)34)11-12-29(35)32(26,6)25(21)13-14-31(23,24)5/h8,11-12,18,21,23-25,27-28H,7,9-10,13-16H2,1-6H3/t18-,21-,23+,24-,25-,27-,28+,31+,32+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
[(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 538.68 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-[(4S,8S,9S,10R,13S,14S,17R)-4-acetyloxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 90670447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).