[(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate

C46H78O4 — CID 91206685

About [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate

[(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate (PubChem CID 91206685) has the molecular formula C46H78O4 and a molecular weight of 695.13 g/mol. Its IUPAC name is [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate
• PubChem CID: 91206685
• Molecular Formula: C46H78O4
• Molecular Weight: 695.13 g/mol
• Exact Mass: 694.59
• IUPAC Name: [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)O[C@@H]1C=C2C3CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)C[C@]12O
• InChI: InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/t35-,36+,37-,39+,40?,41?,42+,44+,45+,46-/m0/s1
• InChIKey: XEMBVLIEIXDXDY-PMTJPVLPSA-N
• XLogP: 12.08
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.13
LogP ≤ 5	12.08
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,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate?

The IUPAC name of [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate (CID 91206685) is [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate.

What is the SMILES notation for [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate?

The canonical SMILES for [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)O[C@@H]1C=C2C3CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](O)C[C@]12O.

What is the InChIKey of [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate?

The InChIKey is XEMBVLIEIXDXDY-PMTJPVLPSA-N. The full InChI is InChI=1S/C46H78O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-42-32-38-40-27-26-39(36(5)25-24-35(4)34(2)3)44(40,6)30-29-41(38)45(7)31-28-37(47)33-46(42,45)49/h15-16,24-25,32,34-37,39-42,47,49H,8-14,17-23,26-31,33H2,1-7H3/t35-,36+,37-,39+,40?,41?,42+,44+,45+,46-/m0/s1.

What are the key properties of [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate?

[(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate has a molecular weight of 695.13 g/mol, XLogP of 12.08, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] octadec-9-enoate is sourced from PubChem (CID 91206685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).