[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

C29H48O4 — CID 74397415

About [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 74397415) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

• Compound Name: [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• PubChem CID: 74397415
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
• SMILES: CC(=O)OC1CC2(C)C(C(C)CCCC(C)C)CCC2C2CC=C3CC(O)CC(O)C3(C)C12
• InChI: InChI=1S/C29H48O4/c1-17(2)8-7-9-18(3)23-12-13-24-22-11-10-20-14-21(31)15-26(32)29(20,6)27(22)25(33-19(4)30)16-28(23,24)5/h10,17-18,21-27,31-32H,7-9,11-16H2,1-6H3
• InChIKey: SJACDCCLTPXNQA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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 [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?

The IUPAC name of [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (CID 74397415) is [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

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

The canonical SMILES for [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)OC1CC2(C)C(C(C)CCCC(C)C)CCC2C2CC=C3CC(O)CC(O)C3(C)C12.

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

The InChIKey is SJACDCCLTPXNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-17(2)8-7-9-18(3)23-12-13-24-22-11-10-20-14-21(31)15-26(32)29(20,6)27(22)25(33-19(4)30)16-28(23,24)5/h10,17-18,21-27,31-32H,7-9,11-16H2,1-6H3.

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

[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 460.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 74397415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).