(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one

C30H29N3O3 — CID 163567882

IUPAC(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one
SMILESCN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3cc(C)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4
InChIInChI=1S/C30H29N3O3/c1-15-9-10-17-21(13-15)33-28-24(17)18-11-12-22(34)25(18)26-16-7-5-6-8-20(16)32(27(26)28)23-14-19(31-3)29(35-4)30(33,2)36-23/h5-10,13,19,23,29,31H,11-12,14H2,1-4H3/t19-,23-,29-,30+/m1/s1
InChIKeyPPRCNVHAGKTPPR-VROXQMICSA-N
MW479.58 g/mol
LogP5.55
Rot. Bonds2

About (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one

(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one (PubChem CID 163567882) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one.

Molecular Properties

Compound Name(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one
PubChem CID163567882
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one
SMILESCN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3cc(C)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4
InChIInChI=1S/C30H29N3O3/c1-15-9-10-17-21(13-15)33-28-24(17)18-11-12-22(34)25(18)26-16-7-5-6-8-20(16)32(27(26)28)23-14-19(31-3)29(35-4)30(33,2)36-23/h5-10,13,19,23,29,31H,11-12,14H2,1-4H3/t19-,23-,29-,30+/m1/s1
InChIKeyPPRCNVHAGKTPPR-VROXQMICSA-N
XLogP5.55
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one with MolForge

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Related Compounds

(2S,3R,4R,6R)-3-methoxy-2,23-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one
CID 163567881
(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
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
(2R,3S,4S,6S)-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;pyrrolidin-2-one
CID 68545543
(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,4S,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(13),14,19,21,23,25,27-heptaen-16-one
CID 101392938
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
(2S,3R)-11,23-diamino-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(26),22,24,27-nonaen-16-one
CID 10413494
(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
(2S,3R,4R,6R)-2,3-dimethyl-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-nonaene-16,18-dione
CID 89472377
methyl (16R)-16-amino-15-methyl-3-oxo-28-oxa-14,19-diazaoctacyclo[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 159024675
(2R,3R,4S,6S)-3-(hydroxymethyl)-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 164842824

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one?
The IUPAC name of (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one (CID 163567882) is (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one.
What is the SMILES notation for (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one?
The canonical SMILES for (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one is CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3cc(C)ccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4.
What is the InChIKey of (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one?
The InChIKey is PPRCNVHAGKTPPR-VROXQMICSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-15-9-10-17-21(13-15)33-28-24(17)18-11-12-22(34)25(18)26-16-7-5-6-8-20(16)32(27(26)28)23-14-19(31-3)29(35-4)30(33,2)36-23/h5-10,13,19,23,29,31H,11-12,14H2,1-4H3/t19-,23-,29-,30+/m1/s1.
What are the key properties of (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one?
(2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one has a molecular weight of 479.58 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-3-methoxy-2,24-dimethyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[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-16-one is sourced from PubChem (CID 163567882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).