12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

C45H46N2O7 — CID 163123153

IUPAC12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
SMILESCOc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4c(c3)=CCN=4)C=C5)CC2OCNC2CCCC2)ccc1O
InChIInChI=1S/C45H46N2O7/c1-51-39-19-26(7-14-38(39)50)43-40(52-23-47-27-4-2-3-5-27)21-35-34-20-33-29(24-6-13-36-25(18-24)16-17-46-36)10-11-30-37(49)15-12-31(41(30)33)42(34)45-32(44(35)54-43)9-8-28(22-48)53-45/h6-7,10-16,18-19,27-29,33,40,43,47-50H,2-5,8-9,17,20-23H2,1H3
InChIKeyCGACECWSMUUVRR-UHFFFAOYSA-N
MW726.87 g/mol
LogP5.87
Rot. Bonds8

About 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol

12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (PubChem CID 163123153) has the molecular formula C45H46N2O7 and a molecular weight of 726.87 g/mol. Its IUPAC name is 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.

Molecular Properties

Compound Name12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
PubChem CID163123153
Molecular FormulaC45H46N2O7
Molecular Weight726.87 g/mol
Exact Mass726.33
IUPAC Name12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol
SMILESCOc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4c(c3)=CCN=4)C=C5)CC2OCNC2CCCC2)ccc1O
InChIInChI=1S/C45H46N2O7/c1-51-39-19-26(7-14-38(39)50)43-40(52-23-47-27-4-2-3-5-27)21-35-34-20-33-29(24-6-13-36-25(18-24)16-17-46-36)10-11-30-37(49)15-12-31(41(30)33)42(34)45-32(44(35)54-43)9-8-28(22-48)53-45/h6-7,10-16,18-19,27-29,33,40,43,47-50H,2-5,8-9,17,20-23H2,1H3
InChIKeyCGACECWSMUUVRR-UHFFFAOYSA-N
XLogP5.87
TPSA122.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The IUPAC name of 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol (CID 163123153) is 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol.
What is the SMILES notation for 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The canonical SMILES for 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is COc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4c(c3)=CCN=4)C=C5)CC2OCNC2CCCC2)ccc1O.
What is the InChIKey of 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
The InChIKey is CGACECWSMUUVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O7/c1-51-39-19-26(7-14-38(39)50)43-40(52-23-47-27-4-2-3-5-27)21-35-34-20-33-29(24-6-13-36-25(18-24)16-17-46-36)10-11-30-37(49)15-12-31(41(30)33)42(34)45-32(44(35)54-43)9-8-28(22-48)53-45/h6-7,10-16,18-19,27-29,33,40,43,47-50H,2-5,8-9,17,20-23H2,1H3.
What are the key properties of 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol?
12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol has a molecular weight of 726.87 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaen-22-ol is sourced from PubChem (CID 163123153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).