(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol

C18H17NO4 — CID 163035614

IUPAC(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol
SMILESCN1C[C@@H](O)c2cc3c(c4c2[C@H]1[C@@H](O)c1ccccc1-4)OCO3
InChIInChI=1S/C18H17NO4/c1-19-7-12(20)11-6-13-18(23-8-22-13)15-9-4-2-3-5-10(9)17(21)16(19)14(11)15/h2-6,12,16-17,20-21H,7-8H2,1H3/t12-,16+,17+/m1/s1
InChIKeyPZXWMNOBRNEMCF-DQYPLSBCSA-N
MW311.34 g/mol
LogP2.15
Rot. Bonds

About (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol

(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol (PubChem CID 163035614) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol.

Molecular Properties

Compound Name(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol
PubChem CID163035614
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol
SMILESCN1C[C@@H](O)c2cc3c(c4c2[C@H]1[C@@H](O)c1ccccc1-4)OCO3
InChIInChI=1S/C18H17NO4/c1-19-7-12(20)11-6-13-18(23-8-22-13)15-9-4-2-3-5-10(9)17(21)16(19)14(11)15/h2-6,12,16-17,20-21H,7-8H2,1H3/t12-,16+,17+/m1/s1
InChIKeyPZXWMNOBRNEMCF-DQYPLSBCSA-N
XLogP2.15
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol with MolForge

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Related Compounds

(12S,13R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol;hydrochloride
CID 155923225
(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
CID 162979276
13-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-16-ol
CID 163004741
4-bromo-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
CID 121000240
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
CID 162817836
(1R,11R,12R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaen-11-ol
CID 146167750
6-methyl-9-trimethylsilyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
CID 15849943
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465
17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
CID 9276
(12R)-12-hydroxy-12H-benzo[d][1,3]benzodioxonin-13-one
CID 129388564
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169
(1S,2R,15S,16R)-20,22,26-trioxaheptacyclo[14.9.1.02,15.03,8.09,14.017,25.019,23]hexacosa-3,5,7,9,11,13,17,19(23),24-nonaene
CID 11359753

Frequently Asked Questions

What is the IUPAC name of (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol?
The IUPAC name of (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol (CID 163035614) is (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol.
What is the SMILES notation for (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol?
The canonical SMILES for (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol is CN1C[C@@H](O)c2cc3c(c4c2[C@H]1[C@@H](O)c1ccccc1-4)OCO3.
What is the InChIKey of (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol?
The InChIKey is PZXWMNOBRNEMCF-DQYPLSBCSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19-7-12(20)11-6-13-18(23-8-22-13)15-9-4-2-3-5-10(9)17(21)16(19)14(11)15/h2-6,12,16-17,20-21H,7-8H2,1H3/t12-,16+,17+/m1/s1.
What are the key properties of (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol?
(9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol has a molecular weight of 311.34 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-9,13-diol is sourced from PubChem (CID 163035614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).