[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate

C27H35ClO7 — CID 13200452

About [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate

[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate (PubChem CID 13200452) has the molecular formula C27H35ClO7 and a molecular weight of 507.02 g/mol. Its IUPAC name is [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate.

Molecular Properties

• Compound Name: [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate
• PubChem CID: 13200452
• Molecular Formula: C27H35ClO7
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.21
• IUPAC Name: [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate
• SMILES: CC12CCC3C(CCC4(O)CC(OC(=O)CCCl)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1
• InChI: InChI=1S/C27H35ClO7/c1-24-9-5-20-21(27(24,33)12-7-19(24)17-2-3-22(30)34-15-17)6-11-26(32)14-18(35-23(31)8-13-28)4-10-25(20,26)16-29/h2-3,15-16,18-21,32-33H,4-14H2,1H3
• InChIKey: HCYWAFJJVHVCLB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate?

The IUPAC name of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate (CID 13200452) is [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate.

What is the SMILES notation for [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate?

The canonical SMILES for [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate is CC12CCC3C(CCC4(O)CC(OC(=O)CCCl)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1.

What is the InChIKey of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate?

The InChIKey is HCYWAFJJVHVCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClO7/c1-24-9-5-20-21(27(24,33)12-7-19(24)17-2-3-22(30)34-15-17)6-11-26(32)14-18(35-23(31)8-13-28)4-10-25(20,26)16-29/h2-3,15-16,18-21,32-33H,4-14H2,1H3.

What are the key properties of [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate?

[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate has a molecular weight of 507.02 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate is sourced from PubChem (CID 13200452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).