(E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one

C46H80O4 — CID 145097788

About (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one

(E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one (PubChem CID 145097788) has the molecular formula C46H80O4 and a molecular weight of 697.14 g/mol. Its IUPAC name is (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one
• PubChem CID: 145097788
• Molecular Formula: C46H80O4
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.61
• IUPAC Name: (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one
• SMILES: CCCCCCCCCCCCC/C=C/C(O)(O)CC(=O)COC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C46H80O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-46(48,49)33-38(47)34-50-39-27-30-44(5)37(32-39)23-24-40-42-26-25-41(36(4)22-20-21-35(2)3)45(42,6)31-28-43(40)44/h19,23-24,29,35-37,39-43,48-49H,7-18,20-22,25-28,30-34H2,1-6H3/b29-19+
• InChIKey: ITTYUCQFUYKOHK-VUTHCHCSSA-N
• XLogP: 12.17
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.14
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one?

The IUPAC name of (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one (CID 145097788) is (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one.

What is the SMILES notation for (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one?

The canonical SMILES for (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one is CCCCCCCCCCCCC/C=C/C(O)(O)CC(=O)COC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one?

The InChIKey is ITTYUCQFUYKOHK-VUTHCHCSSA-N. The full InChI is InChI=1S/C46H80O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-46(48,49)33-38(47)34-50-39-27-30-44(5)37(32-39)23-24-40-42-26-25-41(36(4)22-20-21-35(2)3)45(42,6)31-28-43(40)44/h19,23-24,29,35-37,39-43,48-49H,7-18,20-22,25-28,30-34H2,1-6H3/b29-19+.

What are the key properties of (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one?

(E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one has a molecular weight of 697.14 g/mol, XLogP of 12.17, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one is sourced from PubChem (CID 145097788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).