(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

C29H26N4O5 — CID 10553736

IUPAC(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
SMILESCOCN1Cc2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@@]2(C)O[C@@H]4C/C(=N/O)[C@H]2OC)C1=O
InChIInChI=1S/C29H26N4O5/c1-29-27(37-3)18(30-35)12-21(38-29)32-19-10-6-4-8-15(19)23-24-17(13-31(14-36-2)28(24)34)22-16-9-5-7-11-20(16)33(29)26(22)25(23)32/h4-11,21,27,35H,12-14H2,1-3H3/b30-18-/t21-,27-,29+/m1/s1
InChIKeyHSTNZDLROFJOCU-CLFYKDEPSA-N
MW510.55 g/mol
LogP4.91
Rot. Bonds3

About (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

(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 (PubChem CID 10553736) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10553736
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name(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
SMILESCOCN1Cc2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@@]2(C)O[C@@H]4C/C(=N/O)[C@H]2OC)C1=O
InChIInChI=1S/C29H26N4O5/c1-29-27(37-3)18(30-35)12-21(38-29)32-19-10-6-4-8-15(19)23-24-17(13-31(14-36-2)28(24)34)22-16-9-5-7-11-20(16)33(29)26(22)25(23)32/h4-11,21,27,35H,12-14H2,1-3H3/b30-18-/t21-,27-,29+/m1/s1
InChIKeyHSTNZDLROFJOCU-CLFYKDEPSA-N
XLogP4.91
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
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'}

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Related Compounds

(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
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
(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-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 162654441
methyl (15R,16R,18S)-16-methoxy-4,15-dimethyl-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 16759597
methyl (15S,18R)-16-methoxy-4,15-dimethyl-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 90479781
(15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-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-carbaldehyde
CID 10875629
(2R,6S)-4-[ethyl(methyl)amino]-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 10005937
(2S,3S,4R,6R)-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 86306248
N-(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)acetamide
CID 15625654
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCN1Cc2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@@]2(C)O[C@@H]4C/C(=N/O)[C@H]2OC)C1=O.
What is the InChIKey of (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?
The InChIKey is HSTNZDLROFJOCU-CLFYKDEPSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-29-27(37-3)18(30-35)12-21(38-29)32-19-10-6-4-8-15(19)23-24-17(13-31(14-36-2)28(24)34)22-16-9-5-7-11-20(16)33(29)26(22)25(23)32/h4-11,21,27,35H,12-14H2,1-3H3/b30-18-/t21-,27-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.55 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10553736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).