(1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol

C29H49NO — CID 54543339

About (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol

(1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol (PubChem CID 54543339) has the molecular formula C29H49NO and a molecular weight of 427.72 g/mol. Its IUPAC name is (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol.

Molecular Properties

• Compound Name: (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol
• PubChem CID: 54543339
• Molecular Formula: C29H49NO
• Molecular Weight: 427.72 g/mol
• Exact Mass: 427.38
• IUPAC Name: (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CN[C@@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(O)C(C)(C)C1CC3
• InChI: InChI=1S/C29H49NO/c1-19(2)10-9-11-20(3)23-18-30-29(8)22-12-13-24-26(4,5)25(31)15-16-27(24,6)21(22)14-17-28(23,29)7/h10,20,23-25,30-31H,9,11-18H2,1-8H3/t20-,23-,24?,25?,27-,28+,29+/m1/s1
• InChIKey: ZEUIRWFUJFVSBW-GYQFKJTLSA-N
• XLogP: 7.04
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol?

The IUPAC name of (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol (CID 54543339) is (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol.

What is the SMILES notation for (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol?

The canonical SMILES for (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol is CC(C)=CCC[C@@H](C)[C@H]1CN[C@@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(O)C(C)(C)C1CC3.

What is the InChIKey of (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol?

The InChIKey is ZEUIRWFUJFVSBW-GYQFKJTLSA-N. The full InChI is InChI=1S/C29H49NO/c1-19(2)10-9-11-20(3)23-18-30-29(8)22-12-13-24-26(4,5)25(31)15-16-27(24,6)21(22)14-17-28(23,29)7/h10,20,23-25,30-31H,9,11-18H2,1-8H3/t20-,23-,24?,25?,27-,28+,29+/m1/s1.

What are the key properties of (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol?

(1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol has a molecular weight of 427.72 g/mol, XLogP of 7.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g]indol-7-ol is sourced from PubChem (CID 54543339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).