BMVDJAHFXLMNKS-APJCQQALSA-N

C₂₈H₃₄N₂O₂ — CID 11464592

About BMVDJAHFXLMNKS-APJCQQALSA-N

BMVDJAHFXLMNKS-APJCQQALSA-N (PubChem CID 11464592) has the molecular formula C₂₈H₃₄N₂O₂ and a molecular weight of 430.59 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: BMVDJAHFXLMNKS-APJCQQALSA-N
• PubChem CID: 11464592
• Molecular Formula: C₂₈H₃₄N₂O₂
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.26
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1
• InChI: InChI=1S/C28H34N2O2/c1-18(31)32-20-12-14-27(2)19(16-20)8-9-21-22-10-11-26(28(22,3)15-13-23(21)27)30-17-29-24-6-4-5-7-25(24)30/h4-8,11,17,20-23H,9-10,12-16H2,1-3H3/t20-,21-,22-,23-,27-,28-/m0/s1
• InChIKey: BMVDJAHFXLMNKS-APJCQQALSA-N
• XLogP: 6.38
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BMVDJAHFXLMNKS-APJCQQALSA-N?

The IUPAC name of BMVDJAHFXLMNKS-APJCQQALSA-N (CID 11464592) is [(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for BMVDJAHFXLMNKS-APJCQQALSA-N?

The canonical SMILES for BMVDJAHFXLMNKS-APJCQQALSA-N is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1.

What is the InChIKey of BMVDJAHFXLMNKS-APJCQQALSA-N?

The InChIKey is BMVDJAHFXLMNKS-APJCQQALSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-18(31)32-20-12-14-27(2)19(16-20)8-9-21-22-10-11-26(28(22,3)15-13-23(21)27)30-17-29-24-6-4-5-7-25(24)30/h4-8,11,17,20-23H,9-10,12-16H2,1-3H3/t20-,21-,22-,23-,27-,28-/m0/s1.

What are the key properties of BMVDJAHFXLMNKS-APJCQQALSA-N?

BMVDJAHFXLMNKS-APJCQQALSA-N has a molecular weight of 430.59 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for BMVDJAHFXLMNKS-APJCQQALSA-N is sourced from PubChem (CID 11464592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11464592 — identifiers, structure, computed properties (public domain)

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