13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione

C36H36N2O8 — CID 171336784

IUPAC13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione
SMILESCOc1cc([C@@H](O)C2C(=O)NCCc3ccc(cc3)Oc3ccc(cc3)CCNC(=O)C=Cc3cc(OC)c(O)c2c3)ccc1O
InChIInChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)39)34(41)33-28-19-24(20-31(45-2)35(28)42)7-14-32(40)37-17-15-22-3-9-26(10-4-22)46-27-11-5-23(6-12-27)16-18-38-36(33)43/h3-14,19-21,33-34,39,41-42H,15-18H2,1-2H3,(H,37,40)(H,38,43)/t33?,34-/m1/s1
InChIKeyITRZQYUTKGTYOP-MUADHRSZSA-N
MW624.69 g/mol
LogP4.77
Rot. Bonds4

About 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione

13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione (PubChem CID 171336784) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione.

Molecular Properties

Compound Name13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione
PubChem CID171336784
Molecular FormulaC36H36N2O8
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Name13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione
SMILESCOc1cc([C@@H](O)C2C(=O)NCCc3ccc(cc3)Oc3ccc(cc3)CCNC(=O)C=Cc3cc(OC)c(O)c2c3)ccc1O
InChIInChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)39)34(41)33-28-19-24(20-31(45-2)35(28)42)7-14-32(40)37-17-15-22-3-9-26(10-4-22)46-27-11-5-23(6-12-27)16-18-38-36(33)43/h3-14,19-21,33-34,39,41-42H,15-18H2,1-2H3,(H,37,40)(H,38,43)/t33?,34-/m1/s1
InChIKeyITRZQYUTKGTYOP-MUADHRSZSA-N
XLogP4.77
TPSA146.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione?
The IUPAC name of 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione (CID 171336784) is 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione.
What is the SMILES notation for 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione?
The canonical SMILES for 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione is COc1cc([C@@H](O)C2C(=O)NCCc3ccc(cc3)Oc3ccc(cc3)CCNC(=O)C=Cc3cc(OC)c(O)c2c3)ccc1O.
What is the InChIKey of 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione?
The InChIKey is ITRZQYUTKGTYOP-MUADHRSZSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)39)34(41)33-28-19-24(20-31(45-2)35(28)42)7-14-32(40)37-17-15-22-3-9-26(10-4-22)46-27-11-5-23(6-12-27)16-18-38-36(33)43/h3-14,19-21,33-34,39,41-42H,15-18H2,1-2H3,(H,37,40)(H,38,43)/t33?,34-/m1/s1.
What are the key properties of 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione?
13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione has a molecular weight of 624.69 g/mol, XLogP of 4.77, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-11-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-14-methoxy-2-oxa-9,20-diazatetracyclo[21.2.2.23,6.112,16]triaconta-1(25),3(30),4,6(29),12,14,16(28),17,23,26-decaene-10,19-dione is sourced from PubChem (CID 171336784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).