(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol

C38H42N2O5 — CID 163012375

IUPAC(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol
SMILESCOc1cc2c3cc1Cc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]2N(C)CC3)N(C)CC4
InChIInChI=1S/C38H42N2O5/c1-39-14-12-25-19-27-20-30-37-26(21-36(43-4)38(30)44-5)13-15-40(2)32(37)17-24-8-11-33(41)35(18-24)45-28-9-6-23(7-10-28)16-31(39)29(25)22-34(27)42-3/h6-11,18-19,21-22,31-32,41H,12-17,20H2,1-5H3/t31-,32-/m0/s1
InChIKeyQRERZFJPBDZLNU-ACHIHNKUSA-N
MW606.76 g/mol
LogP6.66
Rot. Bonds3

About (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol

(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol (PubChem CID 163012375) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol.

Molecular Properties

Compound Name(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol
PubChem CID163012375
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Name(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol
SMILESCOc1cc2c3cc1Cc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]2N(C)CC3)N(C)CC4
InChIInChI=1S/C38H42N2O5/c1-39-14-12-25-19-27-20-30-37-26(21-36(43-4)38(30)44-5)13-15-40(2)32(37)17-24-8-11-33(41)35(18-24)45-28-9-6-23(7-10-28)16-31(39)29(25)22-34(27)42-3/h6-11,18-19,21-22,31-32,41H,12-17,20H2,1-5H3/t31-,32-/m0/s1
InChIKeyQRERZFJPBDZLNU-ACHIHNKUSA-N
XLogP6.66
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol with MolForge

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Related Compounds

(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
(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,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
(1S,16R)-10,25-dimethoxy-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-9,21-diol
CID 14947
(1R,16S)-10-methoxy-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-9,21,25-triol
CID 162935939
(1R,14S)-21-hydroperoxy-20,25-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-dodecaen-6-ol;sulfuric acid
CID 71453366
(1S,16S)-10,25-dimethoxy-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-9,21-diol;hydrate
CID 139795508
azane;(1S,16S)-10,25-dimethoxy-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-9,21-diol
CID 66978903
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol?
The IUPAC name of (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol (CID 163012375) is (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol.
What is the SMILES notation for (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol?
The canonical SMILES for (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol is COc1cc2c3cc1Cc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]2N(C)CC3)N(C)CC4.
What is the InChIKey of (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol?
The InChIKey is QRERZFJPBDZLNU-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H42N2O5/c1-39-14-12-25-19-27-20-30-37-26(21-36(43-4)38(30)44-5)13-15-40(2)32(37)17-24-8-11-33(41)35(18-24)45-28-9-6-23(7-10-28)16-31(39)29(25)22-34(27)42-3/h6-11,18-19,21-22,31-32,41H,12-17,20H2,1-5H3/t31-,32-/m0/s1.
What are the key properties of (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol?
(3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol has a molecular weight of 606.76 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,21S)-10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13(35),14,16,23(34),24,26,29(33),30-dodecaen-26-ol is sourced from PubChem (CID 163012375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).