(16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one

C37H36N2O7 — CID 162806611

IUPAC(16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one
SMILESCOc1cc2c3c(O)c1OCc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C(=O)C3=NCC2)CCN1C
InChIInChI=1S/C37H36N2O7/c1-39-16-14-25-19-29(43-3)36(44-4)37-30(25)27(39)17-21-5-7-22(8-6-21)20-45-35-28(42-2)18-24-13-15-38-32(31(24)34(35)41)33(40)23-9-11-26(46-37)12-10-23/h5-12,18-19,27,41H,13-17,20H2,1-4H3/t27-/m0/s1
InChIKeyZTDQYVNTDAZKSH-MHZLTWQESA-N
MW620.70 g/mol
LogP6.10
Rot. Bonds3

About (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one

(16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one (PubChem CID 162806611) has the molecular formula C37H36N2O7 and a molecular weight of 620.70 g/mol. Its IUPAC name is (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one.

Molecular Properties

Compound Name(16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one
PubChem CID162806611
Molecular FormulaC37H36N2O7
Molecular Weight620.70 g/mol
Exact Mass620.25
IUPAC Name(16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one
SMILESCOc1cc2c3c(O)c1OCc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C(=O)C3=NCC2)CCN1C
InChIInChI=1S/C37H36N2O7/c1-39-16-14-25-19-29(43-3)36(44-4)37-30(25)27(39)17-21-5-7-22(8-6-21)20-45-35-28(42-2)18-24-13-15-38-32(31(24)34(35)41)33(40)23-9-11-26(46-37)12-10-23/h5-12,18-19,27,41H,13-17,20H2,1-4H3/t27-/m0/s1
InChIKeyZTDQYVNTDAZKSH-MHZLTWQESA-N
XLogP6.10
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one with MolForge

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Related Compounds

(1S,16R)-9,10,26-trimethoxy-15,31-dimethyl-7,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.23,6.18,12.118,22.025,33.028,32.016,36]octatriaconta-3(38),4,6(37),8(36),9,11,18(35),19,21,25,27,32-dodecaene
CID 162952334
(1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol
CID 71056957
9,10,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
CID 628519
(1R,16R)-9,10,20,24-tetramethoxy-15,29-dimethyl-7,22-dioxa-15,29-diazaheptacyclo[21.6.2.23,6.218,21.18,12.026,30.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18,20,23,25,30,32-dodecaene
CID 162836469
(1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol
CID 102148182
ethane;(9S,27S)-4,15,16,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaene
CID 123133944
(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;hydrochloride
CID 154828006
(9R,27R)-4,15,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol
CID 162985076
(8R,22R)-28-methoxy-7,23-dimethyl-16,30,32-trioxa-7,23-diazaoctacyclo[20.9.3.217,20.14,31.03,8.010,15.026,34.029,33]heptatriaconta-1(31),2,4(35),10(15),11,13,17(37),18,20(36),26,28,33-dodecaen-14-ol
CID 163067077
(1S,16S)-25,35-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,31-dodecaene-10,21-diol
CID 162921603
(14S)-20,21,25-trimethoxy-9,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 66804344
15,16,21-trimethoxy-10-methyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaen-4-ol
CID 162918005

Frequently Asked Questions

What is the IUPAC name of (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one?
The IUPAC name of (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one (CID 162806611) is (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one.
What is the SMILES notation for (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one?
The canonical SMILES for (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one is COc1cc2c3c(O)c1OCc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C(=O)C3=NCC2)CCN1C.
What is the InChIKey of (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one?
The InChIKey is ZTDQYVNTDAZKSH-MHZLTWQESA-N. The full InChI is InChI=1S/C37H36N2O7/c1-39-16-14-25-19-29(43-3)36(44-4)37-30(25)27(39)17-21-5-7-22(8-6-21)20-45-35-28(42-2)18-24-13-15-38-32(31(24)34(35)41)33(40)23-9-11-26(46-37)12-10-23/h5-12,18-19,27,41H,13-17,20H2,1-4H3/t27-/m0/s1.
What are the key properties of (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one?
(16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one has a molecular weight of 620.70 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-32-hydroxy-9,10,25-trimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaen-2-one is sourced from PubChem (CID 162806611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).