2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane

C27H38O3 — CID 91006983

About 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane

2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane (PubChem CID 91006983) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane.

Molecular Properties

• Compound Name: 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane
• PubChem CID: 91006983
• Molecular Formula: C27H38O3
• Molecular Weight: 410.60 g/mol
• Exact Mass: 410.28
• IUPAC Name: 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane
• SMILES: COc1ccc2c(c1)CC[C@]1(C=C(C)OC3CCCCO3)[C@@H]2CC[C@]2(C)CCC[C@H]21
• InChI: InChI=1S/C27H38O3/c1-19(30-25-8-4-5-16-29-25)18-27-15-11-20-17-21(28-3)9-10-22(20)23(27)12-14-26(2)13-6-7-24(26)27/h9-10,17-18,23-25H,4-8,11-16H2,1-3H3/t23-,24-,25?,26+,27+/m1/s1
• InChIKey: SCBJNBBYCYPNKB-JETHTLQNSA-N
• XLogP: 6.76
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.60
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane?

The IUPAC name of 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane (CID 91006983) is 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane.

What is the SMILES notation for 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane?

The canonical SMILES for 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane is COc1ccc2c(c1)CC[C@]1(C=C(C)OC3CCCCO3)[C@@H]2CC[C@]2(C)CCC[C@H]21.

What is the InChIKey of 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane?

The InChIKey is SCBJNBBYCYPNKB-JETHTLQNSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(30-25-8-4-5-16-29-25)18-27-15-11-20-17-21(28-3)9-10-22(20)23(27)12-14-26(2)13-6-7-24(26)27/h9-10,17-18,23-25H,4-8,11-16H2,1-3H3/t23-,24-,25?,26+,27+/m1/s1.

What are the key properties of 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane?

2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane has a molecular weight of 410.60 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(8R,9S,13S,14R)-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-8-yl]prop-1-en-2-yloxy]oxane is sourced from PubChem (CID 91006983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).