[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate

C37H58O8 — CID 171119011

About [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate

[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate (PubChem CID 171119011) has the molecular formula C37H58O8 and a molecular weight of 630.86 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
• PubChem CID: 171119011
• Molecular Formula: C37H58O8
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.41
• IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCCCCCCCCCCO)CC[C@]34O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
• InChI: InChI=1S/C37H58O8/c1-34-20-17-31-30(36(34,42)23-19-29(34)27-14-15-32(39)44-26-27)18-21-35(41)25-28(16-22-37(31,35)43)45-33(40)13-11-9-7-5-3-2-4-6-8-10-12-24-38/h14-15,26,28-31,38,41-43H,2-13,16-25H2,1H3/t28-,29+,30+,31-,34+,35-,36-,37-/m0/s1
• InChIKey: KDJIHPUDGTYLFZ-GNWVSPHUSA-N
• XLogP: 6.31
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate?

The IUPAC name of [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate (CID 171119011) is [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate?

The canonical SMILES for [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OC(=O)CCCCCCCCCCCCCO)CC[C@]34O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1.

What is the InChIKey of [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate?

The InChIKey is KDJIHPUDGTYLFZ-GNWVSPHUSA-N. The full InChI is InChI=1S/C37H58O8/c1-34-20-17-31-30(36(34,42)23-19-29(34)27-14-15-32(39)44-26-27)18-21-35(41)25-28(16-22-37(31,35)43)45-33(40)13-11-9-7-5-3-2-4-6-8-10-12-24-38/h14-15,26,28-31,38,41-43H,2-13,16-25H2,1H3/t28-,29+,30+,31-,34+,35-,36-,37-/m0/s1.

What are the key properties of [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate?

[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate has a molecular weight of 630.86 g/mol, XLogP of 6.31, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate is sourced from PubChem (CID 171119011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).