(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate

C47H59F2NO5 — CID 3298193

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C47H59F2NO5/c1-29(2)34-13-11-30(3)23-38(34)55-42(53)50(27-31-9-7-6-8-10-31)28-46(54)20-17-40-44(46,5)19-16-39-43(4)18-15-33(51)25-45(43)21-22-47(39,40)35(26-45)41(52)32-12-14-36(48)37(49)24-32/h6-10,12,14,21-22,24,26,29-30,33-34,38-40,51,54H,11,13,15-20,23,25,27-28H2,1-5H3
InChIKeyIYSIMHMJNXKELX-UHFFFAOYSA-N
MW755.99 g/mol
LogP9.84
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate (PubChem CID 3298193) has the molecular formula C47H59F2NO5 and a molecular weight of 755.99 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate
PubChem CID3298193
Molecular FormulaC47H59F2NO5
Molecular Weight755.99 g/mol
Exact Mass755.44
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C47H59F2NO5/c1-29(2)34-13-11-30(3)23-38(34)55-42(53)50(27-31-9-7-6-8-10-31)28-46(54)20-17-40-44(46,5)19-16-39-43(4)18-15-33(51)25-45(43)21-22-47(39,40)35(26-45)41(52)32-12-14-36(48)37(49)24-32/h6-10,12,14,21-22,24,26,29-30,33-34,38-40,51,54H,11,13,15-20,23,25,27-28H2,1-5H3
InChIKeyIYSIMHMJNXKELX-UHFFFAOYSA-N
XLogP9.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate (CID 3298193) is (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate is CC1CCC(C(C)C)C(OC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate?
The InChIKey is IYSIMHMJNXKELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F2NO5/c1-29(2)34-13-11-30(3)23-38(34)55-42(53)50(27-31-9-7-6-8-10-31)28-46(54)20-17-40-44(46,5)19-16-39-43(4)18-15-33(51)25-45(43)21-22-47(39,40)35(26-45)41(52)32-12-14-36(48)37(49)24-32/h6-10,12,14,21-22,24,26,29-30,33-34,38-40,51,54H,11,13,15-20,23,25,27-28H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate has a molecular weight of 755.99 g/mol, XLogP of 9.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate is sourced from PubChem (CID 3298193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).