4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one

C28H45NO3 — CID 170306455

About 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one

4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one (PubChem CID 170306455) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one
• PubChem CID: 170306455
• Molecular Formula: C28H45NO3
• Molecular Weight: 443.67 g/mol
• Exact Mass: 443.34
• IUPAC Name: 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one
• SMILES: CC(CCC(=O)N1OCCC1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H45NO3/c1-18(5-10-26(31)29-19(2)13-16-32-29)23-8-9-24-22-7-6-20-17-21(30)11-14-27(20,3)25(22)12-15-28(23,24)4/h6,18-19,21-25,30H,5,7-17H2,1-4H3/t18?,19?,21-,22-,23+,24-,25-,27-,28+/m0/s1
• InChIKey: VMILGPLGMGVHNG-YDYXTMGGSA-N
• XLogP: 5.89
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one (CID 170306455) is 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one.

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

The canonical SMILES for 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one is CC(CCC(=O)N1OCCC1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is VMILGPLGMGVHNG-YDYXTMGGSA-N. The full InChI is InChI=1S/C28H45NO3/c1-18(5-10-26(31)29-19(2)13-16-32-29)23-8-9-24-22-7-6-20-17-21(30)11-14-27(20,3)25(22)12-15-28(23,24)4/h6,18-19,21-25,30H,5,7-17H2,1-4H3/t18?,19?,21-,22-,23+,24-,25-,27-,28+/m0/s1.

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

4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one has a molecular weight of 443.67 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-methyl-1,2-oxazolidin-2-yl)pentan-1-one is sourced from PubChem (CID 170306455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).