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

C30H40O6 — CID 23253884

IUPAC[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C30H40O6/c1-16-13-26(36-28(34)20(16)15-35-18(3)31)17(2)21-9-10-22-19-14-25(32)24-7-6-8-27(33)30(24,5)23(19)11-12-29(21,22)4/h6-8,17,19,21-23,25-26,32H,9-15H2,1-5H3/t17-,19-,21+,22-,23-,25+,26+,29+,30+/m0/s1
InChIKeyWMZGNWIGQACOCI-HBUSETGISA-N
MW496.64 g/mol
LogP4.71
Rot. Bonds4

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

[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 23253884) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
PubChem CID23253884
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C30H40O6/c1-16-13-26(36-28(34)20(16)15-35-18(3)31)17(2)21-9-10-22-19-14-25(32)24-7-6-8-27(33)30(24,5)23(19)11-12-29(21,22)4/h6-8,17,19,21-23,25-26,32H,9-15H2,1-5H3/t17-,19-,21+,22-,23-,25+,26+,29+,30+/m0/s1
InChIKeyWMZGNWIGQACOCI-HBUSETGISA-N
XLogP4.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-2-[(1S)-1-[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 66572352
[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 90987835
[(2R)-2-[(1S)-1-[(1S,2S,6S,7S,9R,11S,12S,15R,16S)-2-(acetyloxymethyl)-6-(dimethylcarbamoyloxy)-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 72544434
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384
10-hydroxy-6-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde
CID 77145342
(2R,5S,6S,7R,9R,16S)-5,6-dihydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 11409195
[(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate
CID 45111620
[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-(furan-2-carbonyloxy)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl furan-2-carboxylate
CID 156831798
2-[1-(10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 163025395
(1S,2R,6S,7R,9R,11R,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 162938497

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 23253884) is [(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-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]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O.
What is the InChIKey of [(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The InChIKey is WMZGNWIGQACOCI-HBUSETGISA-N. The full InChI is InChI=1S/C30H40O6/c1-16-13-26(36-28(34)20(16)15-35-18(3)31)17(2)21-9-10-22-19-14-25(32)24-7-6-8-27(33)30(24,5)23(19)11-12-29(21,22)4/h6-8,17,19,21-23,25-26,32H,9-15H2,1-5H3/t17-,19-,21+,22-,23-,25+,26+,29+,30+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 496.64 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 23253884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).