(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one

C25H17N3O2 — CID 91105626

IUPAC(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one
SMILESO=C1C[C@@H]2C[C@H]1n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
InChIInChI=1S/C25H17N3O2/c29-19-10-12-9-18(19)28-17-8-4-1-5-13(17)20-15-11-26-25(30)22(15)21-14-6-2-3-7-16(14)27(12)24(21)23(20)28/h1-8,11-12,18,26,30H,9-10H2/t12-,18+/m0/s1
InChIKeyYFCJZZWYDYDZII-KPZWWZAWSA-N
MW391.43 g/mol
LogP5.55
Rot. Bonds

About (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one

(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one (PubChem CID 91105626) has the molecular formula C25H17N3O2 and a molecular weight of 391.43 g/mol. Its IUPAC name is (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one.

Molecular Properties

Compound Name(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one
PubChem CID91105626
Molecular FormulaC25H17N3O2
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one
SMILESO=C1C[C@@H]2C[C@H]1n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
InChIInChI=1S/C25H17N3O2/c29-19-10-12-9-18(19)28-17-8-4-1-5-13(17)20-15-11-26-25(30)22(15)21-14-6-2-3-7-16(14)27(12)24(21)23(20)28/h1-8,11-12,18,26,30H,9-10H2/t12-,18+/m0/s1
InChIKeyYFCJZZWYDYDZII-KPZWWZAWSA-N
XLogP5.55
TPSA62.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one with MolForge

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Related Compounds

3-methoxy-2-methyl-4-nitroso-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14(28),15,18,20(27),21,23,25-decaen-16-ol
CID 91096994
(15S,16S)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylic acid
CID 91225313
(15S,16S)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carbaldehyde
CID 54148842
16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol
CID 90904490
methyl 3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylate
CID 91415026
methyl (15S,16R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylate
CID 91586003
(15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol
CID 91501917
(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione
CID 70346877
1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate
CID 90728619
(15R,17S,18R)-17-hydroxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 173497091
(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 162970354
(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 173497095

Frequently Asked Questions

What is the IUPAC name of (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one?
The IUPAC name of (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one (CID 91105626) is (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one.
What is the SMILES notation for (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one?
The canonical SMILES for (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one is O=C1C[C@@H]2C[C@H]1n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31.
What is the InChIKey of (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one?
The InChIKey is YFCJZZWYDYDZII-KPZWWZAWSA-N. The full InChI is InChI=1S/C25H17N3O2/c29-19-10-12-9-18(19)28-17-8-4-1-5-13(17)20-15-11-26-25(30)22(15)21-14-6-2-3-7-16(14)27(12)24(21)23(20)28/h1-8,11-12,18,26,30H,9-10H2/t12-,18+/m0/s1.
What are the key properties of (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one?
(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one has a molecular weight of 391.43 g/mol, XLogP of 5.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one is sourced from PubChem (CID 91105626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).