[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate

C39H59NO5S — CID 46704376

IUPAC[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)NS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C39H59NO5S/c1-25-10-13-27(14-11-25)46(42,43)40-34(41)45-33-20-22-38(7)28-15-17-31-37(6,24-26(28)12-16-29(38)36(33,4)5)21-18-30-35(2,3)32(44-9)19-23-39(30,31)8/h10-14,28-33H,15-24H2,1-9H3,(H,40,41)/t28-,29-,30-,31-,32-,33+,37-,38+,39-/m0/s1
InChIKeyCFIOLHIOKBZLSP-XWPNVZLMSA-N
MW653.97 g/mol
LogP9.23
Rot. Bonds4

About [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate

[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 46704376) has the molecular formula C39H59NO5S and a molecular weight of 653.97 g/mol. Its IUPAC name is [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID46704376
Molecular FormulaC39H59NO5S
Molecular Weight653.97 g/mol
Exact Mass653.41
IUPAC Name[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)NS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C39H59NO5S/c1-25-10-13-27(14-11-25)46(42,43)40-34(41)45-33-20-22-38(7)28-15-17-31-37(6,24-26(28)12-16-29(38)36(33,4)5)21-18-30-35(2,3)32(44-9)19-23-39(30,31)8/h10-14,28-33H,15-24H2,1-9H3,(H,40,41)/t28-,29-,30-,31-,32-,33+,37-,38+,39-/m0/s1
InChIKeyCFIOLHIOKBZLSP-XWPNVZLMSA-N
XLogP9.23
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.97
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate with MolForge

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Related Compounds

3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
CID 85418700
(1S,6R,7S,8S,11R,12S,15R,16R,19S,21S)-7-(hydroxymethyl)-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
CID 162942351
methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
CID 91895436
[(3S,6R,8S,11R,12S,15R,16R,19S,21R)-19-acetyloxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-diacetyloxyphenyl)propanoate
CID 162986720
8-hydroxy-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 162924614
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(benzenesulfonylcarbamoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 73056460
4-O-[4-[(1E,4Z,6E)-3,5-dihydroxy-7-[3-methoxy-4-[4-[[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxyphenyl]hepta-1,4,6-trienyl]-2-methoxyphenyl] 1-O-[(1S,6S,8R,11S,12R,15S,16S,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate
CID 54581448
(3S,6S,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060689
(3S,6S,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 163060687
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-22-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
CID 162895943
4-O-[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 1-O-[[5-[[4-[[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]oxy]-4-oxobutanoyl]oxymethyl]-4-oxopyran-2-yl]methyl] butanedioate
CID 102284946
(3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one
CID 163031487

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate (CID 46704376) is [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](OC(=O)NS(=O)(=O)c6ccc(C)cc6)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C.
What is the InChIKey of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is CFIOLHIOKBZLSP-XWPNVZLMSA-N. The full InChI is InChI=1S/C39H59NO5S/c1-25-10-13-27(14-11-25)46(42,43)40-34(41)45-33-20-22-38(7)28-15-17-31-37(6,24-26(28)12-16-29(38)36(33,4)5)21-18-30-35(2,3)32(44-9)19-23-39(30,31)8/h10-14,28-33H,15-24H2,1-9H3,(H,40,41)/t28-,29-,30-,31-,32-,33+,37-,38+,39-/m0/s1.
What are the key properties of [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate?
[(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 653.97 g/mol, XLogP of 9.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8R,11R,12S,15S,16R,19S,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 46704376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).