(4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C39H67NO5Si — CID 25172708

About (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 25172708) has the molecular formula C39H67NO5Si and a molecular weight of 658.05 g/mol. Its IUPAC name is (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 25172708
• Molecular Formula: C39H67NO5Si
• Molecular Weight: 658.05 g/mol
• Exact Mass: 657.48
• IUPAC Name: (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H67NO5Si/c1-24(2)33-23-44-36(43)40(33)35(42)26(4)34(41)17-12-25(3)30-15-16-31-29-14-13-27-22-28(45-46(10,11)37(5,6)7)18-20-38(27,8)32(29)19-21-39(30,31)9/h13,24-26,28-34,41H,12,14-23H2,1-11H3/t25-,26+,28+,29+,30-,31+,32+,33-,34-,38+,39-/m1/s1
• InChIKey: LRIXEQYIIZNCPT-XDTSOCTHSA-N
• XLogP: 9.37
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.05
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 25172708) is (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is LRIXEQYIIZNCPT-XDTSOCTHSA-N. The full InChI is InChI=1S/C39H67NO5Si/c1-24(2)33-23-44-36(43)40(33)35(42)26(4)34(41)17-12-25(3)30-15-16-31-29-14-13-27-22-28(45-46(10,11)37(5,6)7)18-20-38(27,8)32(29)19-21-39(30,31)9/h13,24-26,28-34,41H,12,14-23H2,1-11H3/t25-,26+,28+,29+,30-,31+,32+,33-,34-,38+,39-/m1/s1.

What are the key properties of (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 658.05 g/mol, XLogP of 9.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25172708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).