(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C28H39NO — CID 11960555

IUPAC(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1
InChIKeySYFJYRUTNACAQV-IPTPSVHJSA-N
MW405.63 g/mol
LogP7.21
Rot. Bonds5

About (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 11960555) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID11960555
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1
InChIKeySYFJYRUTNACAQV-IPTPSVHJSA-N
XLogP7.21
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 11960555) is (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CCC=C(C)C)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is SYFJYRUTNACAQV-IPTPSVHJSA-N. The full InChI is InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1.
What are the key properties of (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 405.63 g/mol, XLogP of 7.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11960555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).