(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol

C41H38Cl2N2O3 — CID 11456653

IUPAC(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
SMILESCc1cccc2c3c(n(Cc4cccc(Cl)c4)c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(OCc1cccc(Cl)c1)C3
InChIInChI=1S/C41H38Cl2N2O3/c1-24-5-2-10-31-32-20-41(47-23-27-7-4-9-30(43)18-27)34-19-28-13-14-33(46)38-35(28)40(41,15-16-44(34)21-25-11-12-25)39(48-38)37(32)45(36(24)31)22-26-6-3-8-29(42)17-26/h2-10,13-14,17-18,25,34,39,46H,11-12,15-16,19-23H2,1H3/t34-,39+,40+,41-/m1/s1
InChIKeyVCUGRUVQCQRJJE-HPPKDUQMSA-N
MW677.67 g/mol
LogP8.93
Rot. Bonds7

About (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol

(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol (PubChem CID 11456653) has the molecular formula C41H38Cl2N2O3 and a molecular weight of 677.67 g/mol. Its IUPAC name is (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol.

Molecular Properties

Compound Name(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
PubChem CID11456653
Molecular FormulaC41H38Cl2N2O3
Molecular Weight677.67 g/mol
Exact Mass676.23
IUPAC Name(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
SMILESCc1cccc2c3c(n(Cc4cccc(Cl)c4)c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(OCc1cccc(Cl)c1)C3
InChIInChI=1S/C41H38Cl2N2O3/c1-24-5-2-10-31-32-20-41(47-23-27-7-4-9-30(43)18-27)34-19-28-13-14-33(46)38-35(28)40(41,15-16-44(34)21-25-11-12-25)39(48-38)37(32)45(36(24)31)22-26-6-3-8-29(42)17-26/h2-10,13-14,17-18,25,34,39,46H,11-12,15-16,19-23H2,1H3/t34-,39+,40+,41-/m1/s1
InChIKeyVCUGRUVQCQRJJE-HPPKDUQMSA-N
XLogP8.93
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol with MolForge

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Related Compounds

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-9-methyl-11-[(3-methylphenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 11261114
(1S,2S,13R,21S)-11-benzyl-22-(cyclopropylmethyl)-2-phenylmethoxy-7-propan-2-yl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-ol
CID 15975432
(1R,2S,13R,21R)-11-benzyl-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 156599075
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2-methoxy-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 15977040
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-16-methoxy-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 42608514
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-[(3-nitrophenyl)methoxy]-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 10602748
(4R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539274
ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate
CID 12041054
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(3-chlorophenyl)propanoate
CID 122630034
2-[4-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]methyl]anilino]-N-[4-[[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]methyl]phenyl]acetamide
CID 10034114
(1S,2S,14R,22R)-23-(cyclopropylmethyl)-15-oxa-12,23-diazaoctacyclo[14.9.1.15,9.01,14.02,22.04,13.020,26.012,27]heptacosa-4(13),5,7,9(27),16,18,20(26)-heptaene-2,17-diol
CID 24949532
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 15967564

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol?
The IUPAC name of (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol (CID 11456653) is (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol.
What is the SMILES notation for (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol?
The canonical SMILES for (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol is Cc1cccc2c3c(n(Cc4cccc(Cl)c4)c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(OCc1cccc(Cl)c1)C3.
What is the InChIKey of (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol?
The InChIKey is VCUGRUVQCQRJJE-HPPKDUQMSA-N. The full InChI is InChI=1S/C41H38Cl2N2O3/c1-24-5-2-10-31-32-20-41(47-23-27-7-4-9-30(43)18-27)34-19-28-13-14-33(46)38-35(28)40(41,15-16-44(34)21-25-11-12-25)39(48-38)37(32)45(36(24)31)22-26-6-3-8-29(42)17-26/h2-10,13-14,17-18,25,34,39,46H,11-12,15-16,19-23H2,1H3/t34-,39+,40+,41-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol?
(1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol has a molecular weight of 677.67 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-2-[(3-chlorophenyl)methoxy]-11-[(3-chlorophenyl)methyl]-22-(cyclopropylmethyl)-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol is sourced from PubChem (CID 11456653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).