ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

C36H49NO6S — CID 6726400

IUPACethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
SMILESCCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C36H49NO6S/c1-5-42-31(40)37(21-25-7-6-18-43-25)22-35(41)15-12-29-33(35,4)14-11-28-32(3)13-10-24(38)19-34(32)16-17-36(28,29)26(20-34)30(39)27-9-8-23(2)44-27/h8-9,16-17,20,24-25,28-29,38,41H,5-7,10-15,18-19,21-22H2,1-4H3/t24?,25-,28-,29-,32-,33+,34+,35-,36-/m1/s1
InChIKeyQJQBHQCPYDVWOL-WZEHUIMSSA-N
MW623.86 g/mol
LogP6.47
Rot. Bonds7

About ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate

ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (PubChem CID 6726400) has the molecular formula C36H49NO6S and a molecular weight of 623.86 g/mol. Its IUPAC name is ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
PubChem CID6726400
Molecular FormulaC36H49NO6S
Molecular Weight623.86 g/mol
Exact Mass623.33
IUPAC Nameethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
SMILESCCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
InChIInChI=1S/C36H49NO6S/c1-5-42-31(40)37(21-25-7-6-18-43-25)22-35(41)15-12-29-33(35,4)14-11-28-32(3)13-10-24(38)19-34(32)16-17-36(28,29)26(20-34)30(39)27-9-8-23(2)44-27/h8-9,16-17,20,24-25,28-29,38,41H,5-7,10-15,18-19,21-22H2,1-4H3/t24?,25-,28-,29-,32-,33+,34+,35-,36-/m1/s1
InChIKeyQJQBHQCPYDVWOL-WZEHUIMSSA-N
XLogP6.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate with MolForge

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Related Compounds

ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 6726409
ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 6726701
naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate
CID 6725826
naphthalen-2-yl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 6726416
[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 6725331
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 6725296
ethyl N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 6726114
1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3333956
ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate
CID 6725967
naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
CID 5147504
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
CID 6725905
N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylthiophene-2-sulfonamide
CID 6725781

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate (CID 6726400) is ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is CCOC(=O)N(C[C@H]1CCCO1)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.
What is the InChIKey of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
The InChIKey is QJQBHQCPYDVWOL-WZEHUIMSSA-N. The full InChI is InChI=1S/C36H49NO6S/c1-5-42-31(40)37(21-25-7-6-18-43-25)22-35(41)15-12-29-33(35,4)14-11-28-32(3)13-10-24(38)19-34(32)16-17-36(28,29)26(20-34)30(39)27-9-8-23(2)44-27/h8-9,16-17,20,24-25,28-29,38,41H,5-7,10-15,18-19,21-22H2,1-4H3/t24?,25-,28-,29-,32-,33+,34+,35-,36-/m1/s1.
What are the key properties of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate?
ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate has a molecular weight of 623.86 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 6726400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).