[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol

C30H49NO — CID 155926870

IUPAC[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol
SMILESCC1(C)NCCC[C@]2(C)[C@H]3C=CC4=C5C[C@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H49NO/c1-25(2)23-11-13-30(7)24(28(23,5)12-8-18-31-25)10-9-21-22-19-26(3,20-32)14-15-27(22,4)16-17-29(21,30)6/h9-10,23-24,31-32H,8,11-20H2,1-7H3/t23-,24+,26+,27+,28-,29+,30+/m0/s1
InChIKeyRYFGQOJEHHRXDJ-KBWXFIBOSA-N
MW439.73 g/mol
LogP7.04
Rot. Bonds1

About [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol

[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol (PubChem CID 155926870) has the molecular formula C30H49NO and a molecular weight of 439.73 g/mol. Its IUPAC name is [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol
PubChem CID155926870
Molecular FormulaC30H49NO
Molecular Weight439.73 g/mol
Exact Mass439.38
IUPAC Name[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol
SMILESCC1(C)NCCC[C@]2(C)[C@H]3C=CC4=C5C[C@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H49NO/c1-25(2)23-11-13-30(7)24(28(23,5)12-8-18-31-25)10-9-21-22-19-26(3,20-32)14-15-27(22,4)16-17-29(21,30)6/h9-10,23-24,31-32H,8,11-20H2,1-7H3/t23-,24+,26+,27+,28-,29+,30+/m0/s1
InChIKeyRYFGQOJEHHRXDJ-KBWXFIBOSA-N
XLogP7.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol?
The IUPAC name of [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol (CID 155926870) is [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol.
What is the SMILES notation for [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol?
The canonical SMILES for [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol is CC1(C)NCCC[C@]2(C)[C@H]3C=CC4=C5C[C@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol?
The InChIKey is RYFGQOJEHHRXDJ-KBWXFIBOSA-N. The full InChI is InChI=1S/C30H49NO/c1-25(2)23-11-13-30(7)24(28(23,5)12-8-18-31-25)10-9-21-22-19-26(3,20-32)14-15-27(22,4)16-17-29(21,30)6/h9-10,23-24,31-32H,8,11-20H2,1-7H3/t23-,24+,26+,27+,28-,29+,30+/m0/s1.
What are the key properties of [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol?
[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol has a molecular weight of 439.73 g/mol, XLogP of 7.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methanol is sourced from PubChem (CID 155926870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).