(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one

C17H17NO6 — CID 175665041

IUPAC(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one
SMILESO=C1CC[C@]23C[C@@H](O)[C@H]4O[C@]42c2cc4c(cc2[C@@H](O)CN13)OCO4
InChIInChI=1S/C17H17NO6/c19-10-5-16-2-1-14(21)18(16)6-11(20)8-3-12-13(23-7-22-12)4-9(8)17(16)15(10)24-17/h3-4,10-11,15,19-20H,1-2,5-7H2/t10-,11+,15-,16+,17-/m1/s1
InChIKeyNMPYTZHCHOUHGJ-XNMUYTFRSA-N
MW331.32 g/mol
LogP0.18
Rot. Bonds

About (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one

(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one (PubChem CID 175665041) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one.

Molecular Properties

Compound Name(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one
PubChem CID175665041
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one
SMILESO=C1CC[C@]23C[C@@H](O)[C@H]4O[C@]42c2cc4c(cc2[C@@H](O)CN13)OCO4
InChIInChI=1S/C17H17NO6/c19-10-5-16-2-1-14(21)18(16)6-11(20)8-3-12-13(23-7-22-12)4-9(8)17(16)15(10)24-17/h3-4,10-11,15,19-20H,1-2,5-7H2/t10-,11+,15-,16+,17-/m1/s1
InChIKeyNMPYTZHCHOUHGJ-XNMUYTFRSA-N
XLogP0.18
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one with MolForge

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Related Compounds

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CID 11209315
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CID 11748617
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(6S,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,4,13,15(19)-pentaene-3,12-diol
CID 163090146
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CID 25208285
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CID 134959165
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CID 63107498
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
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(1R,13R,15S)-20-methyl-5,7,12-trioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,16-tetraen-15-ol
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(1S,11R,13S,15S,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,15,18-triol
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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one?
The IUPAC name of (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one (CID 175665041) is (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one.
What is the SMILES notation for (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one?
The canonical SMILES for (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one is O=C1CC[C@]23C[C@@H](O)[C@H]4O[C@]42c2cc4c(cc2[C@@H](O)CN13)OCO4.
What is the InChIKey of (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one?
The InChIKey is NMPYTZHCHOUHGJ-XNMUYTFRSA-N. The full InChI is InChI=1S/C17H17NO6/c19-10-5-16-2-1-14(21)18(16)6-11(20)8-3-12-13(23-7-22-12)4-9(8)17(16)15(10)24-17/h3-4,10-11,15,19-20H,1-2,5-7H2/t10-,11+,15-,16+,17-/m1/s1.
What are the key properties of (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one?
(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one has a molecular weight of 331.32 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one is sourced from PubChem (CID 175665041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).