cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione

C30H46N2O4 — CID 142001518

IUPACcis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione
SMILESCC1CC(c2ccc3ncn(C)c3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C30H46N2O4/c1-19-10-9-14-29(4,5)20(2)16-25(22-11-12-23-24(17-22)32(8)18-31-23)36-26(33)13-15-30(6,7)28(35)21(3)27(19)34/h11-12,17-21,25,27,34H,9-10,13-16H2,1-8H3/t19-,20?,21+,25?,27?/m0/s1
InChIKeyXHTHDDQXPDBBNV-ADJXKVGISA-N
MW498.71 g/mol
LogP6.40
Rot. Bonds1

About cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione

cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione (PubChem CID 142001518) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione.

Molecular Properties

Compound Namecis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione
PubChem CID142001518
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Namecis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione
SMILESCC1CC(c2ccc3ncn(C)c3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C30H46N2O4/c1-19-10-9-14-29(4,5)20(2)16-25(22-11-12-23-24(17-22)32(8)18-31-23)36-26(33)13-15-30(6,7)28(35)21(3)27(19)34/h11-12,17-21,25,27,34H,9-10,13-16H2,1-8H3/t19-,20?,21+,25?,27?/m0/s1
InChIKeyXHTHDDQXPDBBNV-ADJXKVGISA-N
XLogP6.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3S,7S,10R,11S,12S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 44326408
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-methylbenzimidazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326447
(4S,7R,8S,9S,13Z,16S)-16-(1,2-dimethylbenzimidazol-5-yl)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326678
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(1-methylbenzimidazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 44326430
2,2,2-trifluoroethyl (2S,9S,10S,11R,14S)-10,14-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(1,2-dimethylbenzimidazol-5-yl)-9,11,13,13-tetramethyl-12,16-dioxo-1-oxa-5-azacyclohexadecane-5-carboxylate
CID 69380989
(1S,3S,7S,10R,11S,12S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-bis[[1-fluorobutyl(dimethyl)silyl]oxy]-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 69526685
Ethyl 3-(2,4-dihydroxybutyl)-7-fluorobenzimidazole-5-carboxylate
CID 175755381
methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate
CID 134864198
(1S,3S,11S,16R)-3-(1,2-dimethylbenzimidazol-5-yl)-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 134864199
(4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 134864200
(3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 134864201
methyl (Z,3S,7S,15S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate
CID 134864260

Frequently Asked Questions

What is the IUPAC name of cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione?
The IUPAC name of cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione (CID 142001518) is cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione.
What is the SMILES notation for cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione?
The canonical SMILES for cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione is CC1CC(c2ccc3ncn(C)c3c2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCCC1(C)C.
What is the InChIKey of cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione?
The InChIKey is XHTHDDQXPDBBNV-ADJXKVGISA-N. The full InChI is InChI=1S/C30H46N2O4/c1-19-10-9-14-29(4,5)20(2)16-25(22-11-12-23-24(17-22)32(8)18-31-23)36-26(33)13-15-30(6,7)28(35)21(3)27(19)34/h11-12,17-21,25,27,34H,9-10,13-16H2,1-8H3/t19-,20?,21+,25?,27?/m0/s1.
What are the key properties of cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione?
cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione has a molecular weight of 498.71 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(7R,9S)-8-hydroxy-5,5,7,9,13,13,14-heptamethyl-16-(3-methylbenzimidazol-5-yl)-oxacyclohexadecane-2,6-dione is sourced from PubChem (CID 142001518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).