[(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

C54H84Br2O10 — CID 159712284

About [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

[(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 159712284) has the molecular formula C54H84Br2O10 and a molecular weight of 1053.06 g/mol. Its IUPAC name is [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 159712284
• Molecular Formula: C54H84Br2O10
• Molecular Weight: 1053.06 g/mol
• Exact Mass: 1050.44
• IUPAC Name: [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](OCCCCC=O)CC[C@]4(C)C3CC[C@@]21C.CCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](OCCCCC=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H43BrO5.C27H41BrO5/c2*1-4-23(31)33-25-21(28)16-20-24-19(9-11-27(20,25)3)26(2)10-8-18(14-17(26)15-22(24)30)32-13-7-5-6-12-29/h12,17-22,24-25,30H,4-11,13-16H2,1-3H3;12,15,18-22,24-25,30H,4-11,13-14,16H2,1-3H3/t17?,18-,19?,20?,21+,22?,24?,25-,26-,27-;18-,19?,20?,21+,22?,24?,25-,26-,27-/m00/s1
• InChIKey: MYZKJVTVCIVKDN-DMOXTQOYSA-N
• XLogP: 10.82
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.06
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 159712284) is [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](OCCCCC=O)CC[C@]4(C)C3CC[C@@]21C.CCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)CC4C[C@@H](OCCCCC=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is MYZKJVTVCIVKDN-DMOXTQOYSA-N. The full InChI is InChI=1S/C27H43BrO5.C27H41BrO5/c2*1-4-23(31)33-25-21(28)16-20-24-19(9-11-27(20,25)3)26(2)10-8-18(14-17(26)15-22(24)30)32-13-7-5-6-12-29/h12,17-22,24-25,30H,4-11,13-16H2,1-3H3;12,15,18-22,24-25,30H,4-11,13-14,16H2,1-3H3/t17?,18-,19?,20?,21+,22?,24?,25-,26-,27-;18-,19?,20?,21+,22?,24?,25-,26-,27-/m00/s1.

What are the key properties of [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?

[(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 1053.06 g/mol, XLogP of 10.82, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 159712284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).