(3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H46O — CID 142023260

About (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 142023260) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 142023260
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCC(CC/C(C)=C1\CCC2C1CCC1C2CC=C2C[C@@H](O)CC[C@@]21C)C(C)C
• InChI: InChI=1S/C28H46O/c1-6-20(18(2)3)8-7-19(4)23-11-12-25-24(23)13-14-27-26(25)10-9-21-17-22(29)15-16-28(21,27)5/h9,18,20,22,24-27,29H,6-8,10-17H2,1-5H3/b23-19+/t20?,22-,24?,25?,26?,27?,28-/m0/s1
• InChIKey: YLDWKNLONYYFKF-HYKOAUNQSA-N
• XLogP: 7.70
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 142023260) is (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(CC/C(C)=C1\CCC2C1CCC1C2CC=C2C[C@@H](O)CC[C@@]21C)C(C)C.

What is the InChIKey of (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is YLDWKNLONYYFKF-HYKOAUNQSA-N. The full InChI is InChI=1S/C28H46O/c1-6-20(18(2)3)8-7-19(4)23-11-12-25-24(23)13-14-27-26(25)10-9-21-17-22(29)15-16-28(21,27)5/h9,18,20,22,24-27,29H,6-8,10-17H2,1-5H3/b23-19+/t20?,22-,24?,25?,26?,27?,28-/m0/s1.

What are the key properties of (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 398.68 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,17E)-17-(5-ethyl-6-methylheptan-2-ylidene)-10-methyl-2,3,4,7,8,9,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142023260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).