[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate

C45H80O4 — CID 141251544

About [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate

[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate (PubChem CID 141251544) has the molecular formula C45H80O4 and a molecular weight of 685.13 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate
• PubChem CID: 141251544
• Molecular Formula: C45H80O4
• Molecular Weight: 685.13 g/mol
• Exact Mass: 684.61
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)OC1C[C@@H](O)CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C45H80O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41(47)43(48)49-42-32-36(46)31-35-25-26-37-39-28-27-38(34(4)23-21-22-33(2)3)44(39,5)30-29-40(37)45(35,42)6/h25,33-34,36-42,46-47H,7-24,26-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,41?,42?,44-,45+/m1/s1
• InChIKey: SVACJHVFSDBZHF-YGCXHIPCSA-N
• XLogP: 12.14
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.13
LogP ≤ 5	12.14
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate (CID 141251544) is [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate.

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

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)C(=O)OC1C[C@@H](O)CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@]21C.

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

The InChIKey is SVACJHVFSDBZHF-YGCXHIPCSA-N. The full InChI is InChI=1S/C45H80O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41(47)43(48)49-42-32-36(46)31-35-25-26-37-39-28-27-38(34(4)23-21-22-33(2)3)44(39,5)30-29-40(37)45(35,42)6/h25,33-34,36-42,46-47H,7-24,26-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,41?,42?,44-,45+/m1/s1.

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

[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate has a molecular weight of 685.13 g/mol, XLogP of 12.14, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyoctadecanoate is sourced from PubChem (CID 141251544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).