(1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C27H46Br2 — CID 45044174

About (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 45044174) has the molecular formula C27H46Br2 and a molecular weight of 530.47 g/mol. Its IUPAC name is (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 45044174
• Molecular Formula: C27H46Br2
• Molecular Weight: 530.47 g/mol
• Exact Mass: 528.20
• IUPAC Name: (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCC[C@@H](C)C1CCC2C3CC[C@H]4CCC(Br)[C@H](Br)C4(C)C3CCC21C
• InChI: InChI=1S/C27H46Br2/c1-17(2)7-6-8-18(3)21-12-13-22-20-11-9-19-10-14-24(28)25(29)27(19,5)23(20)15-16-26(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20?,21?,22?,23?,24?,25+,26?,27?/m1/s1
• InChIKey: ZUDMAHKBJVVHNY-SMSZEPKDSA-N
• XLogP: 9.24
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 45044174) is (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)C1CCC2C3CC[C@H]4CCC(Br)[C@H](Br)C4(C)C3CCC21C.

What is the InChIKey of (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is ZUDMAHKBJVVHNY-SMSZEPKDSA-N. The full InChI is InChI=1S/C27H46Br2/c1-17(2)7-6-8-18(3)21-12-13-22-20-11-9-19-10-14-24(28)25(29)27(19,5)23(20)15-16-26(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20?,21?,22?,23?,24?,25+,26?,27?/m1/s1.

What are the key properties of (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 530.47 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-1,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 45044174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).