N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide

C39H53NO6S — CID 6727563

IUPACN-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CC23CC4CC(CC(C4)C2)C3)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C39H53NO6S/c1-26-6-4-13-37(2)34(32-11-9-27(19-31(41)10-8-26)20-33(32)36(42)35-7-5-15-46-35)12-14-39(37,43)25-40(47(3,44)45)24-38-21-28-16-29(22-38)18-30(17-28)23-38/h5-7,9,11,15,20,28-31,34,41,43H,4,8,10,12-14,16-19,21-25H2,1-3H3/t28?,29?,30?,31-,34-,37-,38?,39+/m0/s1
InChIKeyJTVUNZNFOAEPAT-WMLJNNLNSA-N
MW663.92 g/mol
LogP7.03
Rot. Bonds7

About N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide

N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide (PubChem CID 6727563) has the molecular formula C39H53NO6S and a molecular weight of 663.92 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide
PubChem CID6727563
Molecular FormulaC39H53NO6S
Molecular Weight663.92 g/mol
Exact Mass663.36
IUPAC NameN-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CC23CC4CC(CC(C4)C2)C3)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C39H53NO6S/c1-26-6-4-13-37(2)34(32-11-9-27(19-31(41)10-8-26)20-33(32)36(42)35-7-5-15-46-35)12-14-39(37,43)25-40(47(3,44)45)24-38-21-28-16-29(22-38)18-30(17-28)23-38/h5-7,9,11,15,20,28-31,34,41,43H,4,8,10,12-14,16-19,21-25H2,1-3H3/t28?,29?,30?,31-,34-,37-,38?,39+/m0/s1
InChIKeyJTVUNZNFOAEPAT-WMLJNNLNSA-N
XLogP7.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide (CID 6727563) is N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CC23CC4CC(CC(C4)C2)C3)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?
The InChIKey is JTVUNZNFOAEPAT-WMLJNNLNSA-N. The full InChI is InChI=1S/C39H53NO6S/c1-26-6-4-13-37(2)34(32-11-9-27(19-31(41)10-8-26)20-33(32)36(42)35-7-5-15-46-35)12-14-39(37,43)25-40(47(3,44)45)24-38-21-28-16-29(22-38)18-30(17-28)23-38/h5-7,9,11,15,20,28-31,34,41,43H,4,8,10,12-14,16-19,21-25H2,1-3H3/t28?,29?,30?,31-,34-,37-,38?,39+/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide?
N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide has a molecular weight of 663.92 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]methanesulfonamide is sourced from PubChem (CID 6727563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).