(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid

C₃₈H₄₉NO₅ — CID 145435966

About (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid

(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid (PubChem CID 145435966) has the molecular formula C₃₈H₄₉NO₅ and a molecular weight of 599.81 g/mol. Its IUPAC name is (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid.

Molecular Properties

• Compound Name: (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid
• PubChem CID: 145435966
• Molecular Formula: C₃₈H₄₉NO₅
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.36
• IUPAC Name: (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid
• SMILES: COc1cccc2[nH]cc([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)c12.O=CO
• InChI: InChI=1S/C37H47NO3.CH2O2/c1-21-11-12-34(3)13-15-37(6)30-18-23(24-20-38-26-9-8-10-28(41-7)32(24)26)31-22(2)33(40)27(39)19-25(31)35(30,4)14-16-36(37,5)29(34)17-21;2-1-3/h8-10,18-21,23,29,38-40H,11-17H2,1-7H3;1H,(H,2,3)/t21-,23-,29+,34+,35-,36-,37+;/m0./s1
• InChIKey: IEYILFMHPBXYRB-SSOCPGLLSA-N
• XLogP: 8.97
• TPSA: 102.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-(4-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;formic acid?

The IUPAC name of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid (CID 145435966) is (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid.

What is the SMILES notation for (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid?

The canonical SMILES for (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid is COc1cccc2[nH]cc([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)c12.O=CO.

What is the InChIKey of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid?

The InChIKey is IEYILFMHPBXYRB-SSOCPGLLSA-N. The full InChI is InChI=1S/C37H47NO3.CH2O2/c1-21-11-12-34(3)13-15-37(6)30-18-23(24-20-38-26-9-8-10-28(41-7)32(24)26)31-22(2)33(40)27(39)19-25(31)35(30,4)14-16-36(37,5)29(34)17-21;2-1-3/h8-10,18-21,23,29,38-40H,11-17H2,1-7H3;1H,(H,2,3)/t21-,23-,29+,34+,35-,36-,37+;/m0./s1.

What are the key properties of (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid?

(5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid has a molecular weight of 599.81 g/mol, XLogP of 8.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6aS,6bS,8aR,11S,12aR,14aR)-5-(4-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;formic acid is sourced from PubChem (CID 145435966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145435966 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.