(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol

C37H36N2O6 — CID 44559029

IUPAC(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol
SMILESCOc1ccc2cc1Oc1cc3c(nccc3cc1OC)Cc1ccc(cc1)COc1c(OC)cc3c(c1O)[C@H](C2)N(C)CC3
InChIInChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3/t29-/m0/s1
InChIKeyCDOJYPOTMCBEQY-LJAQVGFWSA-N
MW604.70 g/mol
LogP7.01
Rot. Bonds3

About (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol

(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol (PubChem CID 44559029) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol.

Molecular Properties

Compound Name(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol
PubChem CID44559029
Molecular FormulaC37H36N2O6
Molecular Weight604.70 g/mol
Exact Mass604.26
IUPAC Name(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol
SMILESCOc1ccc2cc1Oc1cc3c(nccc3cc1OC)Cc1ccc(cc1)COc1c(OC)cc3c(c1O)[C@H](C2)N(C)CC3
InChIInChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3/t29-/m0/s1
InChIKeyCDOJYPOTMCBEQY-LJAQVGFWSA-N
XLogP7.01
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol?
The IUPAC name of (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol (CID 44559029) is (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol.
What is the SMILES notation for (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol?
The canonical SMILES for (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol is COc1ccc2cc1Oc1cc3c(nccc3cc1OC)Cc1ccc(cc1)COc1c(OC)cc3c(c1O)[C@H](C2)N(C)CC3.
What is the InChIKey of (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol?
The InChIKey is CDOJYPOTMCBEQY-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-39-14-12-26-19-34(43-4)37-36(40)35(26)29(39)16-24-9-10-30(41-2)32(17-24)45-33-20-27-25(18-31(33)42-3)11-13-38-28(27)15-22-5-7-23(8-6-22)21-44-37/h5-11,13,17-20,29,40H,12,14-16,21H2,1-4H3/t29-/m0/s1.
What are the key properties of (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol?
(16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol has a molecular weight of 604.70 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-21,25,35-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-10-ol is sourced from PubChem (CID 44559029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).