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-(4-hydroxy-4-methylpentyl)butanedioate

C29H39NO9 — CID 58980698

IUPAC1-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-(4-hydroxy-4-methylpentyl)butanedioate
SMILES[2H]C([2H])([2H])OC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25?,28+,29?/m1/s1/i4D3
InChIKeyHYFHYPWGAURHIV-MJOLDGKFSA-N
MW548.65 g/mol
LogP2.58
Rot. Bonds10

About 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-(4-hydroxy-4-methylpentyl)butanedioate

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-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 58980698) has the molecular formula C29H39NO9 and a molecular weight of 548.65 g/mol. Its IUPAC name is 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-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

Compound Name1-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-(4-hydroxy-4-methylpentyl)butanedioate
PubChem CID58980698
Molecular FormulaC29H39NO9
Molecular Weight548.65 g/mol
Exact Mass548.28
IUPAC Name1-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-(4-hydroxy-4-methylpentyl)butanedioate
SMILES[2H]C([2H])([2H])OC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
InChIInChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25?,28+,29?/m1/s1/i4D3
InChIKeyHYFHYPWGAURHIV-MJOLDGKFSA-N
XLogP2.58
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-(4-hydroxy-4-methylpentyl)butanedioate with MolForge

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Related Compounds

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,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,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,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
CID 160823737
CID 160823737
1-O-[(2S,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-propan-2-yl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101803
4-O-ethyl 1-O-[(2S,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] (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101802
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
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-[(1-methylcyclopropyl)methyl] 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 58980705
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-(4-methylpentyl)butanedioate
CID 15287242
(2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;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)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 162217924
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-propylbutanedioate
CID 24879497

Frequently Asked Questions

What is the IUPAC name of 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-(4-hydroxy-4-methylpentyl)butanedioate?
The IUPAC name of 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-(4-hydroxy-4-methylpentyl)butanedioate (CID 58980698) is 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-(4-hydroxy-4-methylpentyl)butanedioate.
What is the SMILES notation for 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-(4-hydroxy-4-methylpentyl)butanedioate?
The canonical SMILES for 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-(4-hydroxy-4-methylpentyl)butanedioate is [2H]C([2H])([2H])OC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.
What is the InChIKey of 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-(4-hydroxy-4-methylpentyl)butanedioate?
The InChIKey is HYFHYPWGAURHIV-MJOLDGKFSA-N. The full InChI is InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25?,28+,29?/m1/s1/i4D3.
What are the key properties of 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-(4-hydroxy-4-methylpentyl)butanedioate?
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-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 548.65 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 58980698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).