CID 157040375

C37H42N2O6Si — CID 157040375

IUPAC—
SMILESCNCCc1cc(OC)c(OC)c2c1[Si]Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)O2
InChIInChI=1S/C37H42N2O6Si/c1-38-15-13-26-20-34(42-5)35(43-6)36-37(26)46-22-24-9-12-30(40-3)32(18-24)44-27-10-7-23(8-11-27)17-29-28-21-33(45-36)31(41-4)19-25(28)14-16-39(29)2/h7-12,18-21,29,38H,13-17,22H2,1-6H3/t29-/m0/s1
InChIKeyVKHZLTFYRUKPCU-LJAQVGFWSA-N
MW638.84 g/mol
LogP5.68
Rot. Bonds7

About CID 157040375

CID 157040375 (PubChem CID 157040375) has the molecular formula C37H42N2O6Si and a molecular weight of 638.84 g/mol.

Molecular Properties

Compound NameCID 157040375
PubChem CID157040375
Molecular FormulaC37H42N2O6Si
Molecular Weight638.84 g/mol
Exact Mass638.28
IUPAC Name—
SMILESCNCCc1cc(OC)c(OC)c2c1[Si]Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)O2
InChIInChI=1S/C37H42N2O6Si/c1-38-15-13-26-20-34(42-5)35(43-6)36-37(26)46-22-24-9-12-30(40-3)32(18-24)44-27-10-7-23(8-11-27)17-29-28-21-33(45-36)31(41-4)19-25(28)14-16-39(29)2/h7-12,18-21,29,38H,13-17,22H2,1-6H3/t29-/m0/s1
InChIKeyVKHZLTFYRUKPCU-LJAQVGFWSA-N
XLogP5.68
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,14S)-9,15,20,21,25-pentamethoxy-30-methyl-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 42613691
(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
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
[(1S,14R)-9,20,21-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-25-yl]methanol
CID 118335032
(14S)-9,20,21,25-tetramethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[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 5319785
[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite
CID 137444803
(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
(1S,14S)-25-(hydroxymethyl)-9,20-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),24,26,31-dodecaen-21-ol;(1S,14R)-25-(hydroxymethyl)-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),24,26,31-dodecaen-9-ol;[(1S,14R)-9,20,21-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-25-yl]methanol;[(1S,14S)-9,20,21-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-25-yl]methanol
CID 159027487
(1R,14R)-9,21,26-trimethoxy-15,31-dimethyl-7,24-dioxa-15,31-diazaheptacyclo[23.6.2.23,6.18,12.014,19.018,23.028,32]hexatriaconta-3(36),4,6(35),8,10,12(34),18(23),19,21,25,27,32-dodecaen-22-ol
CID 3085090
(1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene
CID 72708879
(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
(9,20,25-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-21-yl) 2-(dimethylamino)acetate
CID 123167757

Frequently Asked Questions

What is the IUPAC name of CID 157040375?
The IUPAC name of CID 157040375 (CID 157040375) is not available.
What is the SMILES notation for CID 157040375?
The canonical SMILES for CID 157040375 is CNCCc1cc(OC)c(OC)c2c1[Si]Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)O2.
What is the InChIKey of CID 157040375?
The InChIKey is VKHZLTFYRUKPCU-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H42N2O6Si/c1-38-15-13-26-20-34(42-5)35(43-6)36-37(26)46-22-24-9-12-30(40-3)32(18-24)44-27-10-7-23(8-11-27)17-29-28-21-33(45-36)31(41-4)19-25(28)14-16-39(29)2/h7-12,18-21,29,38H,13-17,22H2,1-6H3/t29-/m0/s1.
What are the key properties of CID 157040375?
CID 157040375 has a molecular weight of 638.84 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157040375 is sourced from PubChem (CID 157040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).