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

C30H44O9 — CID 152756032

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

[(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 152756032) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
• PubChem CID: 152756032
• Molecular Formula: C30H44O9
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)C[C@@H]3COC(=O)[C@H]3C)CC[C@@]12O
• InChI: InChI=1S/C30H44O9/c1-15-17(14-38-26(15)35)10-25(34)29(5,36)24-7-9-30(37)19-11-21(32)20-12-22(33)23(39-16(2)31)13-27(20,3)18(19)6-8-28(24,30)4/h11,15,17-18,20,22-25,33-34,36-37H,6-10,12-14H2,1-5H3/t15-,17+,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
• InChIKey: PLHIGOWWMYIGGC-IVOOEDNDSA-N
• XLogP: 2.07
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 152756032) is [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

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

The canonical SMILES for [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)C[C@@H]3COC(=O)[C@H]3C)CC[C@@]12O.

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

The InChIKey is PLHIGOWWMYIGGC-IVOOEDNDSA-N. The full InChI is InChI=1S/C30H44O9/c1-15-17(14-38-26(15)35)10-25(34)29(5,36)24-7-9-30(37)19-11-21(32)20-12-22(33)23(39-16(2)31)13-27(20,3)18(19)6-8-28(24,30)4/h11,15,17-18,20,22-25,33-34,36-37H,6-10,12-14H2,1-5H3/t15-,17+,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1.

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

[(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 548.67 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 152756032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).