(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene

C37H50N2 — CID 11800181

IUPAC(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(ccc7cccnc76)cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H50N2/c1-23(2)8-6-9-24(3)30-15-16-31-29-14-13-28-21-33-27(22-37(28,5)32(29)17-18-36(30,31)4)20-26-12-11-25-10-7-19-38-34(25)35(26)39-33/h7,10-12,19-20,23-24,28-32H,6,8-9,13-18,21-22H2,1-5H3/t24-,28+,29+,30-,31+,32+,36-,37+/m1/s1
InChIKeyOKTGKQZXUPXVEL-BYMDVFBTSA-N
MW522.82 g/mol
LogP9.82
Rot. Bonds5

About (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene

(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene (PubChem CID 11800181) has the molecular formula C37H50N2 and a molecular weight of 522.82 g/mol. Its IUPAC name is (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene.

Molecular Properties

Compound Name(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
PubChem CID11800181
Molecular FormulaC37H50N2
Molecular Weight522.82 g/mol
Exact Mass522.40
IUPAC Name(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(ccc7cccnc76)cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H50N2/c1-23(2)8-6-9-24(3)30-15-16-31-29-14-13-28-21-33-27(22-37(28,5)32(29)17-18-36(30,31)4)20-26-12-11-25-10-7-19-38-34(25)35(26)39-33/h7,10-12,19-20,23-24,28-32H,6,8-9,13-18,21-22H2,1-5H3/t24-,28+,29+,30-,31+,32+,36-,37+/m1/s1
InChIKeyOKTGKQZXUPXVEL-BYMDVFBTSA-N
XLogP9.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene with MolForge

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Related Compounds

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CID 102100356
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CID 122382922
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(2E,10S,13R,17R)-2-benzylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 134836667

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]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene?
The IUPAC name of (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene (CID 11800181) is (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene.
What is the SMILES notation for (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene?
The canonical SMILES for (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(ccc7cccnc76)cc5C[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]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene?
The InChIKey is OKTGKQZXUPXVEL-BYMDVFBTSA-N. The full InChI is InChI=1S/C37H50N2/c1-23(2)8-6-9-24(3)30-15-16-31-29-14-13-28-21-33-27(22-37(28,5)32(29)17-18-36(30,31)4)20-26-12-11-25-10-7-19-38-34(25)35(26)39-33/h7,10-12,19-20,23-24,28-32H,6,8-9,13-18,21-22H2,1-5H3/t24-,28+,29+,30-,31+,32+,36-,37+/m1/s1.
What are the key properties of (3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene?
(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene has a molecular weight of 522.82 g/mol, XLogP of 9.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene is sourced from PubChem (CID 11800181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).