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

C27H22N4O4 — CID 91096994

IUPAC3-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
SMILESCOC1C(N=O)CC2OC1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
InChIInChI=1S/C27H22N4O4/c1-27-25(34-2)16(29-33)11-19(35-27)30-17-9-5-3-7-13(17)21-22-15(12-28-26(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,12,16,19,25,28,32H,11H2,1-2H3
InChIKeyXFLVSECJBYISIP-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.84
Rot. Bonds2

About 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

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 (PubChem CID 91096994) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID91096994
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name3-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
SMILESCOC1C(N=O)CC2OC1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31
InChIInChI=1S/C27H22N4O4/c1-27-25(34-2)16(29-33)11-19(35-27)30-17-9-5-3-7-13(17)21-22-15(12-28-26(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,12,16,19,25,28,32H,11H2,1-2H3
InChIKeyXFLVSECJBYISIP-UHFFFAOYSA-N
XLogP5.84
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(2S,3R,6R)-3-methoxy-2-methyl-4-nitroso-26-oxa-1,7-diazaheptacyclo[12.9.2.12,6.07,25.08,13.017,24.018,23]hexacosa-8,10,12,14(25),15,17(24),18,20,22-nonaene
CID 91216070
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)-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
(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
(2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2,4-dimethyl-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-nonaen-16-one
CID 143163480
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-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-nonaen-16-one
CID 59050372
10-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21,23,25,27-nonaene-16,18-dione
CID 163115964
N-[(2S,3S,4R,6S)-3-methoxy-2-methyl-16,18-dioxo-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-nonaen-4-yl]-N-methylbenzamide
CID 122173125
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
(2R,3S,4S,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-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-nonaen-16-one
CID 162907952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C(N=O)CC2OC1(C)n1c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n2c4c31.
What is the InChIKey of 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?
The InChIKey is XFLVSECJBYISIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-27-25(34-2)16(29-33)11-19(35-27)30-17-9-5-3-7-13(17)21-22-15(12-28-26(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,12,16,19,25,28,32H,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 466.50 g/mol, XLogP of 5.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91096994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).