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

C30H38O6 — CID 164609231

IUPAC[(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[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=C5C(=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C30H38O6/c1-16-14-26(36-28(34)20(16)15-35-18(3)31)17(2)21-8-9-22-19-6-7-24-25(32)10-11-27(33)30(24,5)23(19)12-13-29(21,22)4/h7,10-11,17,19,21-23,26H,6,8-9,12-15H2,1-5H3/t17-,19-,21+,22-,23-,26+,29+,30+/m0/s1
InChIKeyUJMDREBVAJFRRA-PFWRVFFDSA-N
MW494.63 g/mol
LogP4.92
Rot. Bonds4

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

[(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 164609231) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
PubChem CID164609231
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[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=C5C(=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C30H38O6/c1-16-14-26(36-28(34)20(16)15-35-18(3)31)17(2)21-8-9-22-19-6-7-24-25(32)10-11-27(33)30(24,5)23(19)12-13-29(21,22)4/h7,10-11,17,19,21-23,26H,6,8-9,12-15H2,1-5H3/t17-,19-,21+,22-,23-,26+,29+,30+/m0/s1
InChIKeyUJMDREBVAJFRRA-PFWRVFFDSA-N
XLogP4.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[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-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The IUPAC name of [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 164609231) is [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[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-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The canonical SMILES for [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[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=C5C(=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O.
What is the InChIKey of [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The InChIKey is UJMDREBVAJFRRA-PFWRVFFDSA-N. The full InChI is InChI=1S/C30H38O6/c1-16-14-26(36-28(34)20(16)15-35-18(3)31)17(2)21-8-9-22-19-6-7-24-25(32)10-11-27(33)30(24,5)23(19)12-13-29(21,22)4/h7,10-11,17,19,21-23,26H,6,8-9,12-15H2,1-5H3/t17-,19-,21+,22-,23-,26+,29+,30+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
[(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 494.63 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,4-dioxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 164609231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).