methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C28H43BrO5 — CID 166948675

About methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 166948675) has the molecular formula C28H43BrO5 and a molecular weight of 539.55 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 166948675
• Molecular Formula: C28H43BrO5
• Molecular Weight: 539.55 g/mol
• Exact Mass: 538.23
• IUPAC Name: methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@]3(C)CC[C@]12C
• InChI: InChI=1S/C28H43BrO5/c1-16(7-10-22(31)33-6)19-8-9-20-23-25(32)24(29)21-15-18(34-17(2)30)11-12-27(21,4)28(23,5)14-13-26(19,20)3/h16,18-21,23-24H,7-15H2,1-6H3/t16-,18-,19-,20+,21+,23-,24-,26-,27+,28+/m1/s1
• InChIKey: FSZPTDMITWSABK-CXZWZHHRSA-N
• XLogP: 6.11
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 166948675) is methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@]3(C)CC[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is FSZPTDMITWSABK-CXZWZHHRSA-N. The full InChI is InChI=1S/C28H43BrO5/c1-16(7-10-22(31)33-6)19-8-9-20-23-25(32)24(29)21-15-18(34-17(2)30)11-12-27(21,4)28(23,5)14-13-26(19,20)3/h16,18-21,23-24H,7-15H2,1-6H3/t16-,18-,19-,20+,21+,23-,24-,26-,27+,28+/m1/s1.

What are the key properties of methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 539.55 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5R,6R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-6-bromo-9,10,13-trimethyl-7-oxo-2,3,4,5,6,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 166948675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).