(3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C54H96O — CID 143499234

About (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 143499234) has the molecular formula C54H96O and a molecular weight of 761.36 g/mol. Its IUPAC name is (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 143499234
• Molecular Formula: C54H96O
• Molecular Weight: 761.36 g/mol
• Exact Mass: 760.75
• IUPAC Name: (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCC(CC)CCCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C54H96O/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-46(9-2)33-27-28-42-55-48-38-40-53(6)47(43-48)34-35-49-51-37-36-50(45(5)31-29-30-44(3)4)54(51,7)41-39-52(49)53/h13-14,16-17,34,44-46,48-52H,8-12,15,18-33,35-43H2,1-7H3/b14-13-,17-16-/t45?,46?,48-,49?,50?,51?,52?,53-,54+/m0/s1
• InChIKey: KAYSXUJNPRJBOO-JNZWAFHDSA-N
• XLogP: 17.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.36
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 143499234) is (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCCC/C=C\C/C=C\CCCCCCCCCCC(CC)CCCCO[C@H]1CC[C@@]2(C)C(=CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is KAYSXUJNPRJBOO-JNZWAFHDSA-N. The full InChI is InChI=1S/C54H96O/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-46(9-2)33-27-28-42-55-48-38-40-53(6)47(43-48)34-35-49-51-37-36-50(45(5)31-29-30-44(3)4)54(51,7)41-39-52(49)53/h13-14,16-17,34,44-46,48-52H,8-12,15,18-33,35-43H2,1-7H3/b14-13-,17-16-/t45?,46?,48-,49?,50?,51?,52?,53-,54+/m0/s1.

What are the key properties of (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 761.36 g/mol, XLogP of 17.59, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R)-3-[(16Z,19Z)-5-ethylpentacosa-16,19-dienoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 143499234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).