CID 163075513

C63H84N2O11 — CID 163075513

IUPAC—
SMILESCCC1CCC2(CCC3(C2)C(=O)OCC24C(C(=O)C(O)C5(C6CCCC(Cc7ccccc7)C6)C2CCC2(C)C(c6ccoc6CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)OC(=O)C6OC625)C(C)(C)OC34)C1
InChIInChI=1S/C63H84N2O11/c1-5-36-16-21-59(30-36)22-23-60(33-59)55-61(34-73-56(60)71)48-17-20-58(4)52(43-19-25-72-47(43)29-44(46(67)32-66)39-14-15-42-40(28-39)18-24-65-35-64-31-45(42)65)74-54(70)53-63(58,75-53)62(48,51(69)49(68)50(61)57(2,3)76-55)41-13-9-12-38(27-41)26-37-10-7-6-8-11-37/h6-8,10-11,18-19,24-25,36,38-42,44-46,48,50-53,55,64,66-67,69H,5,9,12-17,20-23,26-35H2,1-4H3
InChIKeyHKHBBYGUDGGCST-UHFFFAOYSA-N
MW1045.37 g/mol
LogP8.42
Rot. Bonds10

About CID 163075513

CID 163075513 (PubChem CID 163075513) has the molecular formula C63H84N2O11 and a molecular weight of 1045.37 g/mol.

Molecular Properties

Compound NameCID 163075513
PubChem CID163075513
Molecular FormulaC63H84N2O11
Molecular Weight1045.37 g/mol
Exact Mass1044.61
IUPAC Name—
SMILESCCC1CCC2(CCC3(C2)C(=O)OCC24C(C(=O)C(O)C5(C6CCCC(Cc7ccccc7)C6)C2CCC2(C)C(c6ccoc6CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)OC(=O)C6OC625)C(C)(C)OC34)C1
InChIInChI=1S/C63H84N2O11/c1-5-36-16-21-59(30-36)22-23-60(33-59)55-61(34-73-56(60)71)48-17-20-58(4)52(43-19-25-72-47(43)29-44(46(67)32-66)39-14-15-42-40(28-39)18-24-65-35-64-31-45(42)65)74-54(70)53-63(58,75-53)62(48,51(69)49(68)50(61)57(2,3)76-55)41-13-9-12-38(27-41)26-37-10-7-6-8-11-37/h6-8,10-11,18-19,24-25,36,38-42,44-46,48,50-53,55,64,66-67,69H,5,9,12-17,20-23,26-35H2,1-4H3
InChIKeyHKHBBYGUDGGCST-UHFFFAOYSA-N
XLogP8.42
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.37
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 162841546
CID 162841546
19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-13-(3-benzylcyclohexyl)-12-hydroxy-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 163041181
(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 163045514
19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-13-(3-benzylcyclohexyl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162833128
(1R,5R,6R,9S,10R,13S,15R,16S,17S,19S,22R,25S,29R)-10-[2-[(2S,3S)-2-[(6aS,8S,10aR,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-16-[(1S,3S)-3-benzylcyclohexyl]-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
CID 163082254
10-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-16-(3-benzylcyclohexyl)-17-hydroxy-9,20,20-trimethyl-3,11,14,21-tetraoxanonacyclo[27.2.1.01,22.05,19.05,22.06,16.09,15.013,15.025,29]dotriacont-23-ene-2,12,18-trione
CID 163082253
(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S)-2-[(6aS,8S,10aS,10bS)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3-hydroxypropyl]furan-3-yl]-13-cyclopentyl-12-hydroxy-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 163032244
19-[2-[2-(1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl)-3,4-dihydroxybutyl]furan-3-yl]-9,13-dicyclohexyl-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162982428
CID 163083910
CID 163083910
(1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 162988491
(1R,2R,7R,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-12-hydroxy-9,13,20-trimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
CID 162833027
(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-19-[2-[(2S,3S)-2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]-3,4-dihydroxybutyl]furan-3-yl]-13-cyclohexyl-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162834740

Frequently Asked Questions

What is the IUPAC name of CID 163075513?
The IUPAC name of CID 163075513 (CID 163075513) is not available.
What is the SMILES notation for CID 163075513?
The canonical SMILES for CID 163075513 is CCC1CCC2(CCC3(C2)C(=O)OCC24C(C(=O)C(O)C5(C6CCCC(Cc7ccccc7)C6)C2CCC2(C)C(c6ccoc6CC(C(O)CO)C6CCC7C(C=CN8CNCC78)C6)OC(=O)C6OC625)C(C)(C)OC34)C1.
What is the InChIKey of CID 163075513?
The InChIKey is HKHBBYGUDGGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H84N2O11/c1-5-36-16-21-59(30-36)22-23-60(33-59)55-61(34-73-56(60)71)48-17-20-58(4)52(43-19-25-72-47(43)29-44(46(67)32-66)39-14-15-42-40(28-39)18-24-65-35-64-31-45(42)65)74-54(70)53-63(58,75-53)62(48,51(69)49(68)50(61)57(2,3)76-55)41-13-9-12-38(27-41)26-37-10-7-6-8-11-37/h6-8,10-11,18-19,24-25,36,38-42,44-46,48,50-53,55,64,66-67,69H,5,9,12-17,20-23,26-35H2,1-4H3.
What are the key properties of CID 163075513?
CID 163075513 has a molecular weight of 1045.37 g/mol, XLogP of 8.42, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163075513 is sourced from PubChem (CID 163075513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).