(14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol

C31H52O3 — CID 70643510

About (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol

(14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 70643510) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

• Compound Name: (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
• PubChem CID: 70643510
• Molecular Formula: C31H52O3
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
• SMILES: CO/C(=C/CC=C(C)C)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(OC)C(C)(C)C3CCC12C
• InChI: InChI=1S/C31H52O3/c1-20(2)11-10-12-23(33-8)21-13-17-31(7)27(21)22(32)19-25-29(5)16-15-26(34-9)28(3,4)24(29)14-18-30(25,31)6/h11-12,21-22,24-27,32H,10,13-19H2,1-9H3/b23-12+/t21?,22?,24?,25?,26?,27?,29?,30?,31-/m1/s1
• InChIKey: JBSHCGJUPSMWCT-FCBWTICISA-N
• XLogP: 7.54
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 70643510) is (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol.

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

The canonical SMILES for (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol is CO/C(=C/CC=C(C)C)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(OC)C(C)(C)C3CCC12C.

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

The InChIKey is JBSHCGJUPSMWCT-FCBWTICISA-N. The full InChI is InChI=1S/C31H52O3/c1-20(2)11-10-12-23(33-8)21-13-17-31(7)27(21)22(32)19-25-29(5)16-15-26(34-9)28(3,4)24(29)14-18-30(25,31)6/h11-12,21-22,24-27,32H,10,13-19H2,1-9H3/b23-12+/t21?,22?,24?,25?,26?,27?,29?,30?,31-/m1/s1.

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

(14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 472.75 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-3-methoxy-17-[(1E)-1-methoxy-5-methylhexa-1,4-dienyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 70643510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).