ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate

C32H35NO5S — CID 124826861

IUPACethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2
InChIInChI=1S/C32H35NO5S/c1-5-38-31(35)27-28-26(39-30(27)33-29(34)18-6-9-20(36-3)10-7-18)17-25-24-12-8-19-16-21(37-4)11-13-22(19)23(24)14-15-32(25,28)2/h6-7,9-11,13,16,23-25H,5,8,12,14-15,17H2,1-4H3,(H,33,34)/t23-,24+,25-,32-/m1/s1
InChIKeyXPYUQAJIUSIJHJ-PWRUDQNKSA-N
MW545.70 g/mol
LogP6.76
Rot. Bonds6

About ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate

ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate (PubChem CID 124826861) has the molecular formula C32H35NO5S and a molecular weight of 545.70 g/mol. Its IUPAC name is ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
PubChem CID124826861
Molecular FormulaC32H35NO5S
Molecular Weight545.70 g/mol
Exact Mass545.22
IUPAC Nameethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2
InChIInChI=1S/C32H35NO5S/c1-5-38-31(35)27-28-26(39-30(27)33-29(34)18-6-9-20(36-3)10-7-18)17-25-24-12-8-19-16-21(37-4)11-13-22(19)23(24)14-15-32(25,28)2/h6-7,9-11,13,16,23-25H,5,8,12,14-15,17H2,1-4H3,(H,33,34)/t23-,24+,25-,32-/m1/s1
InChIKeyXPYUQAJIUSIJHJ-PWRUDQNKSA-N
XLogP6.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate 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

ethyl (1S,2S,9R,12S)-16-methoxy-9-methyl-6-(3-methylbutanoylamino)-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
CID 100895108
ethyl (1R,2S,9S,12S)-16-methoxy-9-methyl-6-[[(E)-3-phenylprop-2-enoyl]amino]-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate
CID 98861760
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867
(1R,2R,11S,14R)-7-methoxy-18-[(4-methoxyphenyl)methyl]-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
CID 124796450
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
diethyl 2-[[[(8R,9S,13S,14S,16S,17S)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]amino]methylidene]propanedioate
CID 101198712
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853809
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The IUPAC name of ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate (CID 124826861) is ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate.
What is the SMILES notation for ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The canonical SMILES for ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2.
What is the InChIKey of ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
The InChIKey is XPYUQAJIUSIJHJ-PWRUDQNKSA-N. The full InChI is InChI=1S/C32H35NO5S/c1-5-38-31(35)27-28-26(39-30(27)33-29(34)18-6-9-20(36-3)10-7-18)17-25-24-12-8-19-16-21(37-4)11-13-22(19)23(24)14-15-32(25,28)2/h6-7,9-11,13,16,23-25H,5,8,12,14-15,17H2,1-4H3,(H,33,34)/t23-,24+,25-,32-/m1/s1.
What are the key properties of ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate?
ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate has a molecular weight of 545.70 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,9R,12S)-16-methoxy-6-[(4-methoxybenzoyl)amino]-9-methyl-5-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),6,13(18),14,16-pentaene-7-carboxylate is sourced from PubChem (CID 124826861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).