(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

C18H19NO5 — CID 163090146

IUPAC(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
SMILESCOC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2C3=C1O)OCO4
InChIInChI=1S/C18H19NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,20-21H,2-4,8-9H2,1H3/t12-,18-/m0/s1
InChIKeyPRTXFEFIDMUDQQ-SGTLLEGYSA-N
MW329.35 g/mol
LogP2.11
Rot. Bonds1

About (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

(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 (PubChem CID 163090146) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163090146
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(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
SMILESCOC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2C3=C1O)OCO4
InChIInChI=1S/C18H19NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,20-21H,2-4,8-9H2,1H3/t12-,18-/m0/s1
InChIKeyPRTXFEFIDMUDQQ-SGTLLEGYSA-N
XLogP2.11
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2S,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-ol
CID 95566366
(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-ol;propanedioic acid
CID 118471104
2,3-dihydroxybutanedioic acid;(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-ol
CID 118470730
(1R,11S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
CID 71211771
1-O-ethyl 2-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] oxalate
CID 90674459
[(2S,3S,6R)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-4-yl] carbamate
CID 22214761
[(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
[(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] 1,3-dimethylaziridine-2-carboxylate
CID 59091382
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
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
[(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] (2S)-2-methyl-4-oxooxetane-2-carboxylate
CID 44547096

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=C[C@]23CCCN2C[C@H](O)c2cc4c(cc2C3=C1O)OCO4.
What is the InChIKey of (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?
The InChIKey is PRTXFEFIDMUDQQ-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,20-21H,2-4,8-9H2,1H3/t12-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163090146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).