N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide

C39H49NO5S — CID 6727260

IUPACN-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(C)(=O)=O
InChIInChI=1S/C39H49NO5S/c1-5-24-40(46(4,44)45)27-39(43)23-21-36-34-20-14-29(25-33(41)19-13-28(2)10-9-22-38(36,39)3)26-35(34)37(42)32-17-15-31(16-18-32)30-11-7-6-8-12-30/h6-8,10-12,14-18,20,26,33,36,41,43H,5,9,13,19,21-25,27H2,1-4H3/t33-,36-,38-,39+/m0/s1
InChIKeyZERRBUGVRLCAKL-CRTKTLQZSA-N
MW643.89 g/mol
LogP7.29
Rot. Bonds8

About N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide

N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide (PubChem CID 6727260) has the molecular formula C39H49NO5S and a molecular weight of 643.89 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
PubChem CID6727260
Molecular FormulaC39H49NO5S
Molecular Weight643.89 g/mol
Exact Mass643.33
IUPAC NameN-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(C)(=O)=O
InChIInChI=1S/C39H49NO5S/c1-5-24-40(46(4,44)45)27-39(43)23-21-36-34-20-14-29(25-33(41)19-13-28(2)10-9-22-38(36,39)3)26-35(34)37(42)32-17-15-31(16-18-32)30-11-7-6-8-12-30/h6-8,10-12,14-18,20,26,33,36,41,43H,5,9,13,19,21-25,27H2,1-4H3/t33-,36-,38-,39+/m0/s1
InChIKeyZERRBUGVRLCAKL-CRTKTLQZSA-N
XLogP7.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.89
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide (CID 6727260) is N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(C)(=O)=O.
What is the InChIKey of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
The InChIKey is ZERRBUGVRLCAKL-CRTKTLQZSA-N. The full InChI is InChI=1S/C39H49NO5S/c1-5-24-40(46(4,44)45)27-39(43)23-21-36-34-20-14-29(25-33(41)19-13-28(2)10-9-22-38(36,39)3)26-35(34)37(42)32-17-15-31(16-18-32)30-11-7-6-8-12-30/h6-8,10-12,14-18,20,26,33,36,41,43H,5,9,13,19,21-25,27H2,1-4H3/t33-,36-,38-,39+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide?
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 643.89 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 6727260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).