(14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene

C40H51N — CID 166632730

IUPAC(14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5c(nc6ccccc6c5-c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H51N/c1-26(2)12-11-13-27(3)31-20-21-32-29-18-19-34-38-36(23-25-40(34,5)33(29)22-24-39(31,32)4)41-35-17-10-9-16-30(35)37(38)28-14-7-6-8-15-28/h6-10,14-17,19,26-27,29,31-33H,11-13,18,20-25H2,1-5H3/t27-,29+,31-,32+,33+,39-,40-/m1/s1
InChIKeyHYTGMSHHUOBRCK-HRJQITQKSA-N
MW545.86 g/mol
LogP11.16
Rot. Bonds6

About (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene

(14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene (PubChem CID 166632730) has the molecular formula C40H51N and a molecular weight of 545.86 g/mol. Its IUPAC name is (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name(14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
PubChem CID166632730
Molecular FormulaC40H51N
Molecular Weight545.86 g/mol
Exact Mass545.40
IUPAC Name(14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5c(nc6ccccc6c5-c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H51N/c1-26(2)12-11-13-27(3)31-20-21-32-29-18-19-34-38-36(23-25-40(34,5)33(29)22-24-39(31,32)4)41-35-17-10-9-16-30(35)37(38)28-14-7-6-8-15-28/h6-10,14-17,19,26-27,29,31-33H,11-13,18,20-25H2,1-5H3/t27-,29+,31-,32+,33+,39-,40-/m1/s1
InChIKeyHYTGMSHHUOBRCK-HRJQITQKSA-N
XLogP11.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.86
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
The IUPAC name of (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene (CID 166632730) is (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene.
What is the SMILES notation for (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
The canonical SMILES for (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5c(nc6ccccc6c5-c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
The InChIKey is HYTGMSHHUOBRCK-HRJQITQKSA-N. The full InChI is InChI=1S/C40H51N/c1-26(2)12-11-13-27(3)31-20-21-32-29-18-19-34-38-36(23-25-40(34,5)33(29)22-24-39(31,32)4)41-35-17-10-9-16-30(35)37(38)28-14-7-6-8-15-28/h6-10,14-17,19,26-27,29,31-33H,11-13,18,20-25H2,1-5H3/t27-,29+,31-,32+,33+,39-,40-/m1/s1.
What are the key properties of (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
(14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene has a molecular weight of 545.86 g/mol, XLogP of 11.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,15S,18R,19R,22S,23S)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-3-phenyl-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene is sourced from PubChem (CID 166632730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).