(2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione

C43H53NO9 — CID 155817658

IUPAC(2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione
SMILESCOc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC/C=C/COc3cccc2c3)cc1OC
InChIInChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1
InChIKeyNDUCBUBAJQQVOX-YBMMQTEXSA-N
MW727.90 g/mol
LogP8.01
Rot. Bonds8

About (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione

(2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione (PubChem CID 155817658) has the molecular formula C43H53NO9 and a molecular weight of 727.90 g/mol. Its IUPAC name is (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione
PubChem CID155817658
Molecular FormulaC43H53NO9
Molecular Weight727.90 g/mol
Exact Mass727.37
IUPAC Name(2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione
SMILESCOc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC/C=C/COc3cccc2c3)cc1OC
InChIInChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1
InChIKeyNDUCBUBAJQQVOX-YBMMQTEXSA-N
XLogP8.01
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione 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

Rimiducid
CID 16135625
(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid
CID 9937291
2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid
CID 444590
SAFit1
CID 86277875
SAFit2
CID 86277887
(1r)-3-(3,4-Dimethoxyphenyl)-1-{3-[2-(Morpholin-4-Yl)ethoxy]phenyl}propyl (2s)-1-[(2s,3r)-2-Cyclohexyl-3-Hydroxybutanoyl]piperidine-2-Carboxylate
CID 91936975
{3-[(1r)-1-[({(2s)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidin-2-Yl}carbonyl)amino]-3-(3,4-Dimethoxyphenyl)propyl]phenoxy}acetic Acid
CID 117967835
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic Acid
CID 9892451
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9938653
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 3-phenoxy-benzyl ester
CID 21027758
1-[2-Oxo-2-(3,4,5-trimethoxy-phenyl)-acetyl]-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 21258256
Shield-1
CID 44455162

Frequently Asked Questions

What is the IUPAC name of (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione?
The IUPAC name of (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione (CID 155817658) is (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione.
What is the SMILES notation for (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione?
The canonical SMILES for (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione is COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC/C=C/COc3cccc2c3)cc1OC.
What is the InChIKey of (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione?
The InChIKey is NDUCBUBAJQQVOX-YBMMQTEXSA-N. The full InChI is InChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1.
What are the key properties of (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione?
(2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione has a molecular weight of 727.90 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,12R,20E)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(28),13(29),14,16,20,24,26-heptaene-3,10-dione is sourced from PubChem (CID 155817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).