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

C30H42O8 — CID 11844624

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

[(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 11844624) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

• Compound Name: [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
• PubChem CID: 11844624
• Molecular Formula: C30H42O8
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.29
• IUPAC Name: [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
• InChI: InChI=1S/C30H42O8/c1-16-13-25(38-26(34)17(16)2)28(5,35)22-9-8-21-19-14-24(33)30(36)11-6-7-23(32)27(30,4)20(19)10-12-29(21,22)15-37-18(3)31/h6-7,19-22,24-25,33,35-36H,8-15H2,1-5H3/t19-,20+,21+,22-,24-,25-,27+,28-,29-,30+/m1/s1
• InChIKey: HMGBZXCTALYZHS-CDIHKCCFSA-N
• XLogP: 3.02
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate?

The IUPAC name of [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate (CID 11844624) is [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

What is the SMILES notation for [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate?

The canonical SMILES for [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1.

What is the InChIKey of [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate?

The InChIKey is HMGBZXCTALYZHS-CDIHKCCFSA-N. The full InChI is InChI=1S/C30H42O8/c1-16-13-25(38-26(34)17(16)2)28(5,35)22-9-8-21-19-14-24(33)30(36)11-6-7-23(32)27(30,4)20(19)10-12-29(21,22)15-37-18(3)31/h6-7,19-22,24-25,33,35-36H,8-15H2,1-5H3/t19-,20+,21+,22-,24-,25-,27+,28-,29-,30+/m1/s1.

What are the key properties of [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate?

[(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 530.66 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 11844624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).