(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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

C27H22N4O5 — CID 162891682

IUPAC(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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
SMILESCO[C@@H]1C(=NO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIInChI=1S/C27H22N4O5/c1-27-24(35-2)14(29-34)11-17(36-27)30-15-9-5-3-7-12(15)18-20-21(26(33)28-25(20)32)19-13-8-4-6-10-16(13)31(27)23(19)22(18)30/h3-10,17,24,26,33-34H,11H2,1-2H3,(H,28,32)/t17-,24-,26+,27+/m1/s1
InChIKeyUTWLLRLVEDHSHB-UOAHBSSISA-N
MW482.50 g/mol
LogP4.09
Rot. Bonds1

About (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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

(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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 (PubChem CID 162891682) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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.

Molecular Properties

Compound Name(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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
PubChem CID162891682
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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
SMILESCO[C@@H]1C(=NO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIInChI=1S/C27H22N4O5/c1-27-24(35-2)14(29-34)11-17(36-27)30-15-9-5-3-7-12(15)18-20-21(26(33)28-25(20)32)19-13-8-4-6-10-16(13)31(27)23(19)22(18)30/h3-10,17,24,26,33-34H,11H2,1-2H3,(H,28,32)/t17-,24-,26+,27+/m1/s1
InChIKeyUTWLLRLVEDHSHB-UOAHBSSISA-N
XLogP4.09
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(2S,3R,4Z,6R)-4-hydroxyimino-3-methoxy-17-(methoxymethyl)-2-methyl-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 10553736
N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-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 75013479
N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-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-methyl(1,2,3,4,5,6-13C6)cyclohexatrienecarboxamide
CID 169441786
4-[1-cyclobutylideneethyl(methyl)amino]-18-hydroxy-3-methoxy-2-methyl-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 156729106
2-hydroxyethyl N-(18-hydroxy-3-methoxy-2-methyl-16-oxo-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-methylcarbamate
CID 171107676
methyl 5,16-dihydroxy-15-methyl-3-oxo-28-oxa-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-nonaene-16-carboxylate
CID 10163033
1,3-thiazol-4-yl N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-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-methylcarbamate
CID 171107701
phenyl N-[18-hydroxy-24-[18-hydroxy-3-methoxy-4-[methoxycarbonyl(methyl)amino]-2-methyl-16-oxo-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-nonaen-10-yl]-3-methoxy-2-methyl-16-oxo-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(26),22,24,27-nonaen-4-yl]-N-methylcarbamate
CID 171107711
CID 172958194
CID 172958194
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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?
The IUPAC name of (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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 162891682) is (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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.
What is the SMILES notation for (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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?
The canonical SMILES for (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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 is CO[C@@H]1C(=NO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O.
What is the InChIKey of (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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?
The InChIKey is UTWLLRLVEDHSHB-UOAHBSSISA-N. The full InChI is InChI=1S/C27H22N4O5/c1-27-24(35-2)14(29-34)11-17(36-27)30-15-9-5-3-7-12(15)18-20-21(26(33)28-25(20)32)19-13-8-4-6-10-16(13)31(27)23(19)22(18)30/h3-10,17,24,26,33-34H,11H2,1-2H3,(H,28,32)/t17-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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?
(2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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 has a molecular weight of 482.50 g/mol, XLogP of 4.09, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,18S)-18-hydroxy-4-hydroxyimino-3-methoxy-2-methyl-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 is sourced from PubChem (CID 162891682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).