(6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol

C41H49NO3 — CID 148561121

About (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol

(6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol (PubChem CID 148561121) has the molecular formula C41H49NO3 and a molecular weight of 603.85 g/mol. Its IUPAC name is (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol.

Molecular Properties

• Compound Name: (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol
• PubChem CID: 148561121
• Molecular Formula: C41H49NO3
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.37
• IUPAC Name: (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol
• SMILES: C#Cc1ccc2c(C3C=C4C(C)(C=C[C@]5(C)C4(C)CCC4(C)CC[C@@](C)(CO)CC45CC)c4cc(O)c(O)c(C)c43)c[nH]c2c1
• InChI: InChI=1S/C41H49NO3/c1-9-26-11-12-27-29(22-42-31(27)19-26)28-20-33-38(6,30-21-32(44)35(45)25(3)34(28)30)16-18-40(8)39(33,7)17-15-37(5)14-13-36(4,24-43)23-41(37,40)10-2/h1,11-12,16,18-22,28,42-45H,10,13-15,17,23-24H2,2-8H3/t28?,36-,37?,38?,39?,40-,41?/m1/s1
• InChIKey: MUZWDYJTBDNBDB-AKRUYOQJSA-N
• XLogP: 9.16
• TPSA: 76.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol?

The IUPAC name of (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol (CID 148561121) is (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol.

What is the SMILES notation for (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol?

The canonical SMILES for (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol is C#Cc1ccc2c(C3C=C4C(C)(C=C[C@]5(C)C4(C)CCC4(C)CC[C@@](C)(CO)CC45CC)c4cc(O)c(O)c(C)c43)c[nH]c2c1.

What is the InChIKey of (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol?

The InChIKey is MUZWDYJTBDNBDB-AKRUYOQJSA-N. The full InChI is InChI=1S/C41H49NO3/c1-9-26-11-12-27-29(22-42-31(27)19-26)28-20-33-38(6,30-21-32(44)35(45)25(3)34(28)30)16-18-40(8)39(33,7)17-15-37(5)14-13-36(4,24-43)23-41(37,40)10-2/h1,11-12,16,18-22,28,42-45H,10,13-15,17,23-24H2,2-8H3/t28?,36-,37?,38?,39?,40-,41?/m1/s1.

What are the key properties of (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol?

(6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol has a molecular weight of 603.85 g/mol, XLogP of 9.16, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,11R)-12a-ethyl-5-(6-ethynyl-1H-indol-3-yl)-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-5,7,8,9,10,12-hexahydropicene-2,3-diol is sourced from PubChem (CID 148561121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).