(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol

C37H47NO3 — CID 145435921

About (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol

(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol (PubChem CID 145435921) has the molecular formula C37H47NO3 and a molecular weight of 553.79 g/mol. Its IUPAC name is (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol.

Molecular Properties

• Compound Name: (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol
• PubChem CID: 145435921
• Molecular Formula: C37H47NO3
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.36
• IUPAC Name: (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol
• SMILES: COc1cccc2c([C@@H]3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@@H](C)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)c(C)c43)c[nH]c12
• InChI: InChI=1S/C37H47NO3/c1-21-11-12-34(3)13-15-37(6)30-18-24(25-20-38-32-23(25)9-8-10-28(32)41-7)31-22(2)33(40)27(39)19-26(31)35(30,4)14-16-36(37,5)29(34)17-21/h8-10,18-21,24,29,38-40H,11-17H2,1-7H3/t21-,24-,29+,34+,35-,36-,37+/m0/s1
• InChIKey: ZSOVHIAFMXQQKO-UXNMGVRJSA-N
• XLogP: 9.27
• TPSA: 65.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol?

The IUPAC name of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol (CID 145435921) is (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol.

What is the SMILES notation for (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol?

The canonical SMILES for (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol is COc1cccc2c([C@@H]3C=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@@H](C)CC[C@]6(C)CC[C@]45C)c4cc(O)c(O)c(C)c43)c[nH]c12.

What is the InChIKey of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol?

The InChIKey is ZSOVHIAFMXQQKO-UXNMGVRJSA-N. The full InChI is InChI=1S/C37H47NO3/c1-21-11-12-34(3)13-15-37(6)30-18-24(25-20-38-32-23(25)9-8-10-28(32)41-7)31-22(2)33(40)27(39)19-26(31)35(30,4)14-16-36(37,5)29(34)17-21/h8-10,18-21,24,29,38-40H,11-17H2,1-7H3/t21-,24-,29+,34+,35-,36-,37+/m0/s1.

What are the key properties of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol?

(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol has a molecular weight of 553.79 g/mol, XLogP of 9.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(7-methoxy-1H-indol-3-yl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,11,12,12a,13,14-decahydropicene-2,3-diol is sourced from PubChem (CID 145435921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).