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

C31H43NO9 — CID 159101803

IUPAC1-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
SMILESCOC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4
InChIInChI=1S/C31H43NO9/c1-19(2)40-25(33)17-31(36,11-6-9-29(3,4)35)28(34)41-27-24(37-5)16-30-10-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/t26-,27?,30-,31+/m1/s1
InChIKeyBBDCIIUWRAFOQT-XRTVIQPQSA-N
MW573.68 g/mol
LogP3.36
Rot. Bonds10

About 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

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 (PubChem CID 159101803) has the molecular formula C31H43NO9 and a molecular weight of 573.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159101803
Molecular FormulaC31H43NO9
Molecular Weight573.68 g/mol
Exact Mass573.29
IUPAC Name1-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
SMILESCOC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4
InChIInChI=1S/C31H43NO9/c1-19(2)40-25(33)17-31(36,11-6-9-29(3,4)35)28(34)41-27-24(37-5)16-30-10-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/t26-,27?,30-,31+/m1/s1
InChIKeyBBDCIIUWRAFOQT-XRTVIQPQSA-N
XLogP3.36
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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 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
(3S)-3,7-dihydroxy-3-[[(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]oxycarbonyl]-7-methyloctanoic acid;(3R)-3,7-dihydroxy-3-[[(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]oxycarbonyl]-7-methyloctanoic acid;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] (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate;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;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;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 (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 159101798
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
CID 160823737
CID 160823737
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
1-O-[(2S)-4-methyl-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 (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 91547664
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
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,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-(5-methylhexyl)butanedioate
CID 163103890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@](O)(CCCC(C)(C)O)CC(=O)OC(C)C)OCO4.
What is the InChIKey of 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?
The InChIKey is BBDCIIUWRAFOQT-XRTVIQPQSA-N. The full InChI is InChI=1S/C31H43NO9/c1-19(2)40-25(33)17-31(36,11-6-9-29(3,4)35)28(34)41-27-24(37-5)16-30-10-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/t26-,27?,30-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.68 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159101803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).