1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone

C29H39N3O4S — CID 156558869

IUPAC1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
SMILESCOc1c(C)cc(C)c2c1O[C@H]1CN(C(=O)Cc3cc(C)sn3)CCC3(O)C(C)N(CC4CC4)CCC213
InChIInChI=1S/C29H39N3O4S/c1-17-12-18(2)26(35-5)27-25(17)28-8-10-31(15-21-6-7-21)20(4)29(28,34)9-11-32(16-23(28)36-27)24(33)14-22-13-19(3)37-30-22/h12-13,20-21,23,34H,6-11,14-16H2,1-5H3/t20?,23-,28?,29?/m0/s1
InChIKeyYSGKYOUKHQBHDQ-OZGGWNACSA-N
MW525.72 g/mol
LogP3.79
Rot. Bonds5

About 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone

1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone (PubChem CID 156558869) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
PubChem CID156558869
Molecular FormulaC29H39N3O4S
Molecular Weight525.72 g/mol
Exact Mass525.27
IUPAC Name1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
SMILESCOc1c(C)cc(C)c2c1O[C@H]1CN(C(=O)Cc3cc(C)sn3)CCC3(O)C(C)N(CC4CC4)CCC213
InChIInChI=1S/C29H39N3O4S/c1-17-12-18(2)26(35-5)27-25(17)28-8-10-31(15-21-6-7-21)20(4)29(28,34)9-11-32(16-23(28)36-27)24(33)14-22-13-19(3)37-30-22/h12-13,20-21,23,34H,6-11,14-16H2,1-5H3/t20?,23-,28?,29?/m0/s1
InChIKeyYSGKYOUKHQBHDQ-OZGGWNACSA-N
XLogP3.79
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-10-methoxy-9-methyl-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone
CID 156801238
1-[(11R)-4-(cyclopropylmethyl)-6,14-dihydroxy-5,17-dimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13,15,17-trien-9-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156558427
1-[(1S,5R,13R,18S)-9-bromo-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7,9,11(19)-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801206
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-15-(2-pyridin-2-ylacetyl)-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10-carboxamide
CID 156801207
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-(2H-indazol-3-yl)ethanone
CID 156801200
benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate
CID 71197576
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801134
1-[(1S,5R,13R,18S)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]ethanone
CID 156801242
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
1-[(1S,5R,13R,18S)-4-benzyl-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801189
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[3-[2-[3-[(1R,4aR,5R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-1,5-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl]-2-methoxy-4-methylphenoxy]-2-oxoethyl]-2-benzothiophen-1-yl]acetate
CID 155208485
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] 2-[5-[2-[[(1R,5R,13R,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-oxo-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl]oxy]-2-oxoethyl]-3,7-difluoronaphthalen-1-yl]acetate
CID 155196632

Frequently Asked Questions

What is the IUPAC name of 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
The IUPAC name of 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone (CID 156558869) is 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone.
What is the SMILES notation for 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
The canonical SMILES for 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone is COc1c(C)cc(C)c2c1O[C@H]1CN(C(=O)Cc3cc(C)sn3)CCC3(O)C(C)N(CC4CC4)CCC213.
What is the InChIKey of 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
The InChIKey is YSGKYOUKHQBHDQ-OZGGWNACSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-17-12-18(2)26(35-5)27-25(17)28-8-10-31(15-21-6-7-21)20(4)29(28,34)9-11-32(16-23(28)36-27)24(33)14-22-13-19(3)37-30-22/h12-13,20-21,23,34H,6-11,14-16H2,1-5H3/t20?,23-,28?,29?/m0/s1.
What are the key properties of 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone?
1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone has a molecular weight of 525.72 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R)-4-(cyclopropylmethyl)-6-hydroxy-14-methoxy-5,15,17-trimethyl-12-oxa-4,9-diazatetracyclo[9.7.0.01,6.013,18]octadeca-13(18),14,16-trien-9-yl]-2-(5-methyl-1,2-thiazol-3-yl)ethanone is sourced from PubChem (CID 156558869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).