(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol

C31H33NO7 — CID 163076102

IUPAC(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
SMILESCOc1cc([C@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC2CCCC2)c1O
InChIInChI=1S/C31H33NO7/c1-36-23-12-22(33)19-13-32-21-11-24-29(18-8-7-17(23)27(19)28(18)21)30(34)20(14-38-24)15-9-25(37-2)31(35)26(10-15)39-16-5-3-4-6-16/h9-12,16,20,30,32-35H,3-8,13-14H2,1-2H3/t20-,30+/m1/s1
InChIKeyMMYQWBZEDIQIHV-KEEVHDRGSA-N
MW531.61 g/mol
LogP5.34
Rot. Bonds5

About (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol

(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol (PubChem CID 163076102) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol.

Molecular Properties

Compound Name(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
PubChem CID163076102
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol
SMILESCOc1cc([C@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC2CCCC2)c1O
InChIInChI=1S/C31H33NO7/c1-36-23-12-22(33)19-13-32-21-11-24-29(18-8-7-17(23)27(19)28(18)21)30(34)20(14-38-24)15-9-25(37-2)31(35)26(10-15)39-16-5-3-4-6-16/h9-12,16,20,30,32-35H,3-8,13-14H2,1-2H3/t20-,30+/m1/s1
InChIKeyMMYQWBZEDIQIHV-KEEVHDRGSA-N
XLogP5.34
TPSA109.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?
The IUPAC name of (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol (CID 163076102) is (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol.
What is the SMILES notation for (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?
The canonical SMILES for (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol is COc1cc([C@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC2CCCC2)c1O.
What is the InChIKey of (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?
The InChIKey is MMYQWBZEDIQIHV-KEEVHDRGSA-N. The full InChI is InChI=1S/C31H33NO7/c1-36-23-12-22(33)19-13-32-21-11-24-29(18-8-7-17(23)27(19)28(18)21)30(34)20(14-38-24)15-9-25(37-2)31(35)26(10-15)39-16-5-3-4-6-16/h9-12,16,20,30,32-35H,3-8,13-14H2,1-2H3/t20-,30+/m1/s1.
What are the key properties of (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol?
(3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol has a molecular weight of 531.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-15-methoxy-6-oxa-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),8,12(20),13,15-hexaene-3,13-diol is sourced from PubChem (CID 163076102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).