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

C₂₉H₄₄O₈ — CID 124916550

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

(3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one (PubChem CID 124916550) has the molecular formula C₂₉H₄₄O₈ and a molecular weight of 520.66 g/mol. Its IUPAC name is (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
• PubChem CID: 124916550
• Molecular Formula: C₂₉H₄₄O₈
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.30
• IUPAC Name: (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
• SMILES: C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16+,17+,19+,21+,22-,23-,24-,26-,27-,28-,29-/m1/s1
• InChIKey: NEFYSBQJYCICOG-DCPNZRBNSA-N
• XLogP: 1.89
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one (CID 124916550) is (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one.

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

The canonical SMILES for (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one is C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is NEFYSBQJYCICOG-DCPNZRBNSA-N. The full InChI is InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16+,17+,19+,21+,22-,23-,24-,26-,27-,28-,29-/m1/s1.

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

(3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one has a molecular weight of 520.66 g/mol, XLogP of 1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 124916550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124916550 — identifiers, structure, computed properties (public domain)

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