(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene

C38H51N — CID 71497853

IUPAC(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7cc6cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H51N/c1-24(2)9-8-10-25(3)32-15-16-33-31-14-13-30-22-36-29(23-38(30,5)34(31)17-18-37(32,33)4)20-28-19-26-11-6-7-12-27(26)21-35(28)39-36/h6-7,11-12,19-21,24-25,30-34H,8-10,13-18,22-23H2,1-5H3/t25-,30+,31+,32-,33+,34+,37-,38+/m1/s1
InChIKeyNOKWHLWQUHOSKO-QGNVLJOCSA-N
MW521.83 g/mol
LogP10.42
Rot. Bonds5

About (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene

(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene (PubChem CID 71497853) has the molecular formula C38H51N and a molecular weight of 521.83 g/mol. Its IUPAC name is (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene.

Molecular Properties

Compound Name(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene
PubChem CID71497853
Molecular FormulaC38H51N
Molecular Weight521.83 g/mol
Exact Mass521.40
IUPAC Name(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7cc6cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H51N/c1-24(2)9-8-10-25(3)32-15-16-33-31-14-13-30-22-36-29(23-38(30,5)34(31)17-18-37(32,33)4)20-28-19-26-11-6-7-12-27(26)21-35(28)39-36/h6-7,11-12,19-21,24-25,30-34H,8-10,13-18,22-23H2,1-5H3/t25-,30+,31+,32-,33+,34+,37-,38+/m1/s1
InChIKeyNOKWHLWQUHOSKO-QGNVLJOCSA-N
XLogP10.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene?
The IUPAC name of (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene (CID 71497853) is (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene.
What is the SMILES notation for (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene?
The canonical SMILES for (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7cc6cc5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene?
The InChIKey is NOKWHLWQUHOSKO-QGNVLJOCSA-N. The full InChI is InChI=1S/C38H51N/c1-24(2)9-8-10-25(3)32-15-16-33-31-14-13-30-22-36-29(23-38(30,5)34(31)17-18-37(32,33)4)20-28-19-26-11-6-7-12-27(26)21-35(28)39-36/h6-7,11-12,19-21,24-25,30-34H,8-10,13-18,22-23H2,1-5H3/t25-,30+,31+,32-,33+,34+,37-,38+/m1/s1.
What are the key properties of (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene?
(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene has a molecular weight of 521.83 g/mol, XLogP of 10.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18-azaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.021,26]nonacosa-1(29),17,19,21,23,25,27-heptaene is sourced from PubChem (CID 71497853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).