bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium

C56H72N3O11+ — CID 90375430

IUPACbis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium
SMILESCC1(C)[C@@H]2C[C@@H]1[C@H](c1c(O)cc(C34CC5CC(CC(C(=O)NCCO[N+](=O)OCCNC(=O)C67CC8CC(C6)CC(c6cc(O)c([C@@H]9CC(=O)[C@H]%10C[C@H]9C%10(C)C)c(O)c6)(C8)C7)(C5)C3)C4)cc1O)CC2=O
InChIInChI=1S/C56H71N3O11/c1-51(2)37-17-39(51)41(60)15-35(37)47-43(62)11-33(12-44(47)63)53-19-29-9-30(20-53)24-55(23-29,27-53)49(66)57-5-7-69-59(68)70-8-6-58-50(67)56-25-31-10-32(26-56)22-54(21-31,28-56)34-13-45(64)48(46(65)14-34)36-16-42(61)40-18-38(36)52(40,3)4/h11-14,29-32,35-40H,5-10,15-28H2,1-4H3,(H5-,57,58,62,63,64,65,66,67)/p+1/t29?,30?,31?,32?,35-,36-,37-,38-,39-,40-,53?,54?,55?,56?/m1/s1
InChIKeyDGQYIQZWXNDQLU-CXRZVCOGSA-O
MW963.20 g/mol
LogP8.20
Rot. Bonds14

About bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium

bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium (PubChem CID 90375430) has the molecular formula C56H72N3O11+ and a molecular weight of 963.20 g/mol. Its IUPAC name is bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium.

Molecular Properties

Compound Namebis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium
PubChem CID90375430
Molecular FormulaC56H72N3O11+
Molecular Weight963.20 g/mol
Exact Mass962.52
IUPAC Namebis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium
SMILESCC1(C)[C@@H]2C[C@@H]1[C@H](c1c(O)cc(C34CC5CC(CC(C(=O)NCCO[N+](=O)OCCNC(=O)C67CC8CC(C6)CC(c6cc(O)c([C@@H]9CC(=O)[C@H]%10C[C@H]9C%10(C)C)c(O)c6)(C8)C7)(C5)C3)C4)cc1O)CC2=O
InChIInChI=1S/C56H71N3O11/c1-51(2)37-17-39(51)41(60)15-35(37)47-43(62)11-33(12-44(47)63)53-19-29-9-30(20-53)24-55(23-29,27-53)49(66)57-5-7-69-59(68)70-8-6-58-50(67)56-25-31-10-32(26-56)22-54(21-31,28-56)34-13-45(64)48(46(65)14-34)36-16-42(61)40-18-38(36)52(40,3)4/h11-14,29-32,35-40H,5-10,15-28H2,1-4H3,(H5-,57,58,62,63,64,65,66,67)/p+1/t29?,30?,31?,32?,35-,36-,37-,38-,39-,40-,53?,54?,55?,56?/m1/s1
InChIKeyDGQYIQZWXNDQLU-CXRZVCOGSA-O
XLogP8.20
TPSA211.80 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.20
LogP ≤ 58.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium?
The IUPAC name of bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium (CID 90375430) is bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium.
What is the SMILES notation for bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium?
The canonical SMILES for bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium is CC1(C)[C@@H]2C[C@@H]1[C@H](c1c(O)cc(C34CC5CC(CC(C(=O)NCCO[N+](=O)OCCNC(=O)C67CC8CC(C6)CC(c6cc(O)c([C@@H]9CC(=O)[C@H]%10C[C@H]9C%10(C)C)c(O)c6)(C8)C7)(C5)C3)C4)cc1O)CC2=O.
What is the InChIKey of bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium?
The InChIKey is DGQYIQZWXNDQLU-CXRZVCOGSA-O. The full InChI is InChI=1S/C56H71N3O11/c1-51(2)37-17-39(51)41(60)15-35(37)47-43(62)11-33(12-44(47)63)53-19-29-9-30(20-53)24-55(23-29,27-53)49(66)57-5-7-69-59(68)70-8-6-58-50(67)56-25-31-10-32(26-56)22-54(21-31,28-56)34-13-45(64)48(46(65)14-34)36-16-42(61)40-18-38(36)52(40,3)4/h11-14,29-32,35-40H,5-10,15-28H2,1-4H3,(H5-,57,58,62,63,64,65,66,67)/p+1/t29?,30?,31?,32?,35-,36-,37-,38-,39-,40-,53?,54?,55?,56?/m1/s1.
What are the key properties of bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium?
bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium has a molecular weight of 963.20 g/mol, XLogP of 8.20, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[3-[4-[(1R,2R,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]adamantane-1-carbonyl]amino]ethoxy]-oxoazanium is sourced from PubChem (CID 90375430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).