(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

C26H43NO4S — CID 71190252

IUPAC(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO4S/c1-23(2,3)31-22(30)27-20-17(15-32-6)16-8-12-26(20)13-9-18-24(4,19(26)14-16)10-7-11-25(18,5)21(28)29/h16-20H,7-15H2,1-6H3,(H,27,30)(H,28,29)/t16-,17-,18-,19-,20+,24+,25+,26-/m0/s1
InChIKeyPJDFYUAHGUVSGO-ITIBSJQASA-N
MW465.70 g/mol
LogP5.97
Rot. Bonds4

About (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 71190252) has the molecular formula C26H43NO4S and a molecular weight of 465.70 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID71190252
Molecular FormulaC26H43NO4S
Molecular Weight465.70 g/mol
Exact Mass465.29
IUPAC Name(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43NO4S/c1-23(2,3)31-22(30)27-20-17(15-32-6)16-8-12-26(20)13-9-18-24(4,19(26)14-16)10-7-11-25(18,5)21(28)29/h16-20H,7-15H2,1-6H3,(H,27,30)(H,28,29)/t16-,17-,18-,19-,20+,24+,25+,26-/m0/s1
InChIKeyPJDFYUAHGUVSGO-ITIBSJQASA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124575960
methyl (1S,4S,5R,9S,10S,12R,13S,14R)-14-methoxy-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859337
methyl (3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[4.1.0]heptane-3-carboxylate
CID 156758116
4-cyclopropyl-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 165462591
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 10805381
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
CID 165465207
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
(4S,5R,9S,10S,13S)-14-formyl-13-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 167283363

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid (CID 71190252) is (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is CSC[C@H]1[C@H]2CC[C@@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]3C2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is PJDFYUAHGUVSGO-ITIBSJQASA-N. The full InChI is InChI=1S/C26H43NO4S/c1-23(2,3)31-22(30)27-20-17(15-32-6)16-8-12-26(20)13-9-18-24(4,19(26)14-16)10-7-11-25(18,5)21(28)29/h16-20H,7-15H2,1-6H3,(H,27,30)(H,28,29)/t16-,17-,18-,19-,20+,24+,25+,26-/m0/s1.
What are the key properties of (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 465.70 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,12S,13S,14R)-5,9-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-13-(methylsulfanylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 71190252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).