N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide

C41H51NO6S — CID 5069043

IUPACN-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5ccccc5)cc4)=C3)C2CCC2(C)C1CCC2(O)CN(CC1CCCO1)S(C)(=O)=O
InChIInChI=1S/C41H51NO6S/c1-37-18-15-31(43)24-39(37)21-22-41(33(25-39)36(44)30-13-11-29(12-14-30)28-8-5-4-6-9-28)34(37)16-19-38(2)35(41)17-20-40(38,45)27-42(49(3,46)47)26-32-10-7-23-48-32/h4-6,8-9,11-14,21-22,25,31-32,34-35,43,45H,7,10,15-20,23-24,26-27H2,1-3H3
InChIKeyOPSQQBYSGORASM-UHFFFAOYSA-N
MW685.93 g/mol
LogP6.57
Rot. Bonds8

About N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide (PubChem CID 5069043) has the molecular formula C41H51NO6S and a molecular weight of 685.93 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
PubChem CID5069043
Molecular FormulaC41H51NO6S
Molecular Weight685.93 g/mol
Exact Mass685.34
IUPAC NameN-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5ccccc5)cc4)=C3)C2CCC2(C)C1CCC2(O)CN(CC1CCCO1)S(C)(=O)=O
InChIInChI=1S/C41H51NO6S/c1-37-18-15-31(43)24-39(37)21-22-41(33(25-39)36(44)30-13-11-29(12-14-30)28-8-5-4-6-9-28)34(37)16-19-38(2)35(41)17-20-40(38,45)27-42(49(3,46)47)26-32-10-7-23-48-32/h4-6,8-9,11-14,21-22,25,31-32,34-35,43,45H,7,10,15-20,23-24,26-27H2,1-3H3
InChIKeyOPSQQBYSGORASM-UHFFFAOYSA-N
XLogP6.57
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.93
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide with MolForge

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Related Compounds

N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 6726374
N-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 6726356
[5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 4250517
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
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
N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
CID 4293848
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-[[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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
CID 5235718
[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(furan-2-yl)methanone
CID 3555338
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6726347
naphthalen-2-yl N-benzyl-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
CID 6726566
N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 4225922

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide (CID 5069043) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5ccccc5)cc4)=C3)C2CCC2(C)C1CCC2(O)CN(CC1CCCO1)S(C)(=O)=O.
What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
The InChIKey is OPSQQBYSGORASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO6S/c1-37-18-15-31(43)24-39(37)21-22-41(33(25-39)36(44)30-13-11-29(12-14-30)28-8-5-4-6-9-28)34(37)16-19-38(2)35(41)17-20-40(38,45)27-42(49(3,46)47)26-32-10-7-23-48-32/h4-6,8-9,11-14,21-22,25,31-32,34-35,43,45H,7,10,15-20,23-24,26-27H2,1-3H3.
What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide?
N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide has a molecular weight of 685.93 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 5069043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).