(5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate

C51H61F2NO5 — CID 3263173

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(Cc2cccc3ccccc23)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C51H61F2NO5/c1-31(2)37-15-13-32(3)25-42(37)59-46(57)54(29-35-11-8-10-33-9-6-7-12-38(33)35)30-50(58)22-19-44-48(50,5)21-18-43-47(4)20-17-36(55)27-49(47)23-24-51(43,44)39(28-49)45(56)34-14-16-40(52)41(53)26-34/h6-12,14,16,23-24,26,28,31-32,36-37,42-44,55,58H,13,15,17-22,25,27,29-30H2,1-5H3
InChIKeyKJYYURMZZNIGQX-UHFFFAOYSA-N
MW806.05 g/mol
LogP10.99
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate

(5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 3263173) has the molecular formula C51H61F2NO5 and a molecular weight of 806.05 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate
PubChem CID3263173
Molecular FormulaC51H61F2NO5
Molecular Weight806.05 g/mol
Exact Mass805.45
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(Cc2cccc3ccccc23)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C51H61F2NO5/c1-31(2)37-15-13-32(3)25-42(37)59-46(57)54(29-35-11-8-10-33-9-6-7-12-38(33)35)30-50(58)22-19-44-48(50,5)21-18-43-47(4)20-17-36(55)27-49(47)23-24-51(43,44)39(28-49)45(56)34-14-16-40(52)41(53)26-34/h6-12,14,16,23-24,26,28,31-32,36-37,42-44,55,58H,13,15,17-22,25,27,29-30H2,1-5H3
InChIKeyKJYYURMZZNIGQX-UHFFFAOYSA-N
XLogP10.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 510.99
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-[[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-(naphthalen-1-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate (CID 3263173) is (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate is CC1CCC(C(C)C)C(OC(=O)N(Cc2cccc3ccccc23)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-[[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-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is KJYYURMZZNIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61F2NO5/c1-31(2)37-15-13-32(3)25-42(37)59-46(57)54(29-35-11-8-10-33-9-6-7-12-38(33)35)30-50(58)22-19-44-48(50,5)21-18-43-47(4)20-17-36(55)27-49(47)23-24-51(43,44)39(28-49)45(56)34-14-16-40(52)41(53)26-34/h6-12,14,16,23-24,26,28,31-32,36-37,42-44,55,58H,13,15,17-22,25,27,29-30H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate?
(5-methyl-2-propan-2-ylcyclohexyl) 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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 806.05 g/mol, XLogP of 10.99, 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-[[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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 3263173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).