(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

C26H35NO10 — CID 177471071

IUPAC(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCOC1=C(OC)[C@]23CCc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)cc4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C26H35NO10/c1-27-8-7-25-11-15(29)22(34-3)23(35-4)26(25,27)6-5-13-9-17(16(33-2)10-14(13)25)36-24-21(32)20(31)19(30)18(12-28)37-24/h9-10,18-21,24,28,30-32H,5-8,11-12H2,1-4H3/t18-,19-,20+,21-,24-,25+,26-/m1/s1
InChIKeyODBGAIVVRYIUMN-VLGDNKATSA-N
MW521.56 g/mol
LogP-0.39
Rot. Bonds6

About (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one

(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (PubChem CID 177471071) has the molecular formula C26H35NO10 and a molecular weight of 521.56 g/mol. Its IUPAC name is (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.

Molecular Properties

Compound Name(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
PubChem CID177471071
Molecular FormulaC26H35NO10
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
SMILESCOC1=C(OC)[C@]23CCc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)cc4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C26H35NO10/c1-27-8-7-25-11-15(29)22(34-3)23(35-4)26(25,27)6-5-13-9-17(16(33-2)10-14(13)25)36-24-21(32)20(31)19(30)18(12-28)37-24/h9-10,18-21,24,28,30-32H,5-8,11-12H2,1-4H3/t18-,19-,20+,21-,24-,25+,26-/m1/s1
InChIKeyODBGAIVVRYIUMN-VLGDNKATSA-N
XLogP-0.39
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(1S,10S)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 22295986
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol
CID 71461984
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The IUPAC name of (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one (CID 177471071) is (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one.
What is the SMILES notation for (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The canonical SMILES for (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is COC1=C(OC)[C@]23CCc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)cc4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
The InChIKey is ODBGAIVVRYIUMN-VLGDNKATSA-N. The full InChI is InChI=1S/C26H35NO10/c1-27-8-7-25-11-15(29)22(34-3)23(35-4)26(25,27)6-5-13-9-17(16(33-2)10-14(13)25)36-24-21(32)20(31)19(30)18(12-28)37-24/h9-10,18-21,24,28,30-32H,5-8,11-12H2,1-4H3/t18-,19-,20+,21-,24-,25+,26-/m1/s1.
What are the key properties of (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one?
(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one has a molecular weight of 521.56 g/mol, XLogP of -0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one is sourced from PubChem (CID 177471071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).