(1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene

C35H51NO — CID 71497772

IUPAC(1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene
SMILESCOc1ccc2nc3c(cc2c1)C[C@@]1(C)[C@@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3
InChIInChI=1S/C35H51NO/c1-22(2)8-7-9-23(3)29-13-14-30-28-12-10-26-20-33-25(18-24-19-27(37-6)11-15-32(24)36-33)21-35(26,5)31(28)16-17-34(29,30)4/h11,15,18-19,22-23,26,28-31H,7-10,12-14,16-17,20-21H2,1-6H3/t23-,26+,28+,29-,30+,31+,34-,35+/m1/s1
InChIKeyOJXNQCCZIWGGNM-WPUOZIGCSA-N
MW501.80 g/mol
LogP9.28
Rot. Bonds6

About (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene

(1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene (PubChem CID 71497772) has the molecular formula C35H51NO and a molecular weight of 501.80 g/mol. Its IUPAC name is (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name(1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene
PubChem CID71497772
Molecular FormulaC35H51NO
Molecular Weight501.80 g/mol
Exact Mass501.40
IUPAC Name(1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene
SMILESCOc1ccc2nc3c(cc2c1)C[C@@]1(C)[C@@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3
InChIInChI=1S/C35H51NO/c1-22(2)8-7-9-23(3)29-13-14-30-28-12-10-26-20-33-25(18-24-19-27(37-6)11-15-32(24)36-33)21-35(26,5)31(28)16-17-34(29,30)4/h11,15,18-19,22-23,26,28-31H,7-10,12-14,16-17,20-21H2,1-6H3/t23-,26+,28+,29-,30+,31+,34-,35+/m1/s1
InChIKeyOJXNQCCZIWGGNM-WPUOZIGCSA-N
XLogP9.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The IUPAC name of (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene (CID 71497772) is (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene.
What is the SMILES notation for (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The canonical SMILES for (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene is COc1ccc2nc3c(cc2c1)C[C@@]1(C)[C@@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3.
What is the InChIKey of (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The InChIKey is OJXNQCCZIWGGNM-WPUOZIGCSA-N. The full InChI is InChI=1S/C35H51NO/c1-22(2)8-7-9-23(3)29-13-14-30-28-12-10-26-20-33-25(18-24-19-27(37-6)11-15-32(24)36-33)21-35(26,5)31(28)16-17-34(29,30)4/h11,15,18-19,22-23,26,28-31H,7-10,12-14,16-17,20-21H2,1-6H3/t23-,26+,28+,29-,30+,31+,34-,35+/m1/s1.
What are the key properties of (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
(1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene has a molecular weight of 501.80 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,15S,18R,19R,22S,23R)-8-methoxy-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene is sourced from PubChem (CID 71497772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).