1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

C28H37NO10 — CID 162889265

IUPAC1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
SMILESCOC(=O)[C@@H](O)[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C28H37NO10/c1-26(2,33)8-9-28(34,23(30)24(31)36-4)25(32)39-22-20(35-3)14-27-7-5-10-29(27)11-6-16-12-18-19(38-15-37-18)13-17(16)21(22)27/h12-14,21-23,30,33-34H,5-11,15H2,1-4H3/t21-,22-,23-,27-,28-/m1/s1
InChIKeyUEMDQYDLYDQFNS-VKGMGNCJSA-N
MW547.60 g/mol
LogP1.16
Rot. Bonds8

About 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate

1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (PubChem CID 162889265) has the molecular formula C28H37NO10 and a molecular weight of 547.60 g/mol. Its IUPAC name is 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate.

Molecular Properties

Compound Name1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
PubChem CID162889265
Molecular FormulaC28H37NO10
Molecular Weight547.60 g/mol
Exact Mass547.24
IUPAC Name1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
SMILESCOC(=O)[C@@H](O)[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C28H37NO10/c1-26(2,33)8-9-28(34,23(30)24(31)36-4)25(32)39-22-20(35-3)14-27-7-5-10-29(27)11-6-16-12-18-19(38-15-37-18)13-17(16)21(22)27/h12-14,21-23,30,33-34H,5-11,15H2,1-4H3/t21-,22-,23-,27-,28-/m1/s1
InChIKeyUEMDQYDLYDQFNS-VKGMGNCJSA-N
XLogP1.16
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate with MolForge

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Related Compounds

1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
CID 163044351
1-O-[(2R,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3R)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
CID 93473003
hydron;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 118343074
(3R)-3,6-dihydroxy-3-[[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid
CID 163069489
[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
CID 71163476
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 5458297
1-O-[(2S,3R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 138107280
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 14368099
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-(trideuteriomethyl) 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 58980709
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-(2-bromo-2-methylpentan-3-yl)-2-hydroxybutanedioate
CID 70836033
(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate
CID 59097433
[(2R,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxypropanoate
CID 172915066

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
The IUPAC name of 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate (CID 162889265) is 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate.
What is the SMILES notation for 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
The canonical SMILES for 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate is COC(=O)[C@@H](O)[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
The InChIKey is UEMDQYDLYDQFNS-VKGMGNCJSA-N. The full InChI is InChI=1S/C28H37NO10/c1-26(2,33)8-9-28(34,23(30)24(31)36-4)25(32)39-22-20(35-3)14-27-7-5-10-29(27)11-6-16-12-18-19(38-15-37-18)13-17(16)21(22)27/h12-14,21-23,30,33-34H,5-11,15H2,1-4H3/t21-,22-,23-,27-,28-/m1/s1.
What are the key properties of 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate?
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate has a molecular weight of 547.60 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate is sourced from PubChem (CID 162889265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).