CID 163083910

C68H86N2O11 — CID 163083910

IUPAC—
SMILESCC1(C)OC2C3(CCC4(CCC5(CCCC5)C4)C3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC(C(O)CO)C5CCC6C(C=CN7CNCC67)C5)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C68H86N2O11/c1-60(2)54-53(73)55(74)67-48-31-41(30-40-10-5-4-6-11-40)13-14-42(48)12-9-22-66(47-19-29-77-51(47)33-46(50(72)35-71)43-15-16-45-44(32-43)18-28-70-39-69-34-49(45)70)61(3,68(67)56(79-68)57(75)80-66)23-17-52(67)65(54)38-78-59(76)64(58(65)81-60)27-26-63(37-64)25-24-62(36-63)20-7-8-21-62/h4-6,10-11,18-19,28-29,41-46,48-50,52,54-56,58,69,71-72,74H,7-8,13-17,20-27,30-39H2,1-3H3
InChIKeyUPVBWLPSDHXQOP-UHFFFAOYSA-N
MW1107.44 g/mol
LogP8.74
Rot. Bonds8

About CID 163083910

CID 163083910 (PubChem CID 163083910) has the molecular formula C68H86N2O11 and a molecular weight of 1107.44 g/mol.

Molecular Properties

Compound NameCID 163083910
PubChem CID163083910
Molecular FormulaC68H86N2O11
Molecular Weight1107.44 g/mol
Exact Mass1106.62
IUPAC Name—
SMILESCC1(C)OC2C3(CCC4(CCC5(CCCC5)C4)C3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC(C(O)CO)C5CCC6C(C=CN7CNCC67)C5)OC(=O)C5OC51C4(C)CCC32
InChIInChI=1S/C68H86N2O11/c1-60(2)54-53(73)55(74)67-48-31-41(30-40-10-5-4-6-11-40)13-14-42(48)12-9-22-66(47-19-29-77-51(47)33-46(50(72)35-71)43-15-16-45-44(32-43)18-28-70-39-69-34-49(45)70)61(3,68(67)56(79-68)57(75)80-66)23-17-52(67)65(54)38-78-59(76)64(58(65)81-60)27-26-63(37-64)25-24-62(36-63)20-7-8-21-62/h4-6,10-11,18-19,28-29,41-46,48-50,52,54-56,58,69,71-72,74H,7-8,13-17,20-27,30-39H2,1-3H3
InChIKeyUPVBWLPSDHXQOP-UHFFFAOYSA-N
XLogP8.74
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.44
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 162985725
CID 162985725
20-benzyl-16-hydroxy-27-[2-[(5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl)methyl]furan-3-yl]-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
CID 162828456
20-benzyl-27-[2-[3,4-dihydroxy-2-(4-imidazolidin-4-ylcyclohex-2-en-1-yl)butyl]furan-3-yl]-16-hydroxy-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
CID 163102721
(1S,2S,3'S,5R,6R,10R,11R,14S,16S,17S,18S,20S,23R,27R,30S)-20-benzyl-16-hydroxy-27-[2-[[(1S,3S,4R,5S,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)-2,13,13-trimethylspiro[8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-10,1'-cyclopentane]-9,15,29-trione
CID 162841694
CID 162841546
CID 162841546
(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27R,30S)-27-[2-[2-[(6aS,8S,10aS,10bR)-1,2,3,6a,7,8,9,10,10a,10b-decahydroimidazo[5,1-a]isoquinolin-8-yl]ethyl]furan-3-yl]-20-benzyl-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
CID 163082891
CID 163075513
CID 163075513
15-[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]-8-benzyl-4-hydroxy-21,34-dimethyl-16,19,35,39-tetraoxadodecacyclo[21.17.1.01,36.02,34.05,20.05,41.06,11.015,21.018,20.025,29.025,37.031,36]hentetracont-31-en-12-yne-3,17,38-trione
CID 163101620
CID 163086009
CID 163086009
35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
CID 162841151
(1R,5S,6R,8S,9S,14S,17R,21R,25S,27R,29S,30S,32S,35R,39R,42S,44S,45S,46S,48S,49R)-35-[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]-42-benzyl-46-hydroxy-29-methyl-3,7,31,34-tetraoxatetradecacyclo[25.21.1.01,6.05,25.06,19.08,17.08,48.09,14.021,25.029,35.030,32.030,45.039,44.045,49]nonatetracont-18-en-37-yne-4,33,47-trione
CID 162841152
(1R,2S,4S,5S,6R,8R,11S,15R,18S,20S,21S,23R,25S,29R,33S,34R,38S,40R,41S,45R)-15-[2-[(2S,3S)-2-[(6aS,8R,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]-8-benzyl-4-hydroxy-21-methyl-34-propan-2-yl-16,19,39,43-tetraoxatridecacyclo[21.21.1.01,40.02,38.05,20.05,45.06,11.015,21.018,20.025,29.025,41.031,40.033,38]pentatetracont-31-en-12-yne-3,17,42-trione
CID 162970050

Frequently Asked Questions

What is the IUPAC name of CID 163083910?
The IUPAC name of CID 163083910 (CID 163083910) is not available.
What is the SMILES notation for CID 163083910?
The canonical SMILES for CID 163083910 is CC1(C)OC2C3(CCC4(CCC5(CCCC5)C4)C3)C(=O)OCC23C1C(=O)C(O)C12C4CC(Cc5ccccc5)CCC4C#CCC4(c5ccoc5CC(C(O)CO)C5CCC6C(C=CN7CNCC67)C5)OC(=O)C5OC51C4(C)CCC32.
What is the InChIKey of CID 163083910?
The InChIKey is UPVBWLPSDHXQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H86N2O11/c1-60(2)54-53(73)55(74)67-48-31-41(30-40-10-5-4-6-11-40)13-14-42(48)12-9-22-66(47-19-29-77-51(47)33-46(50(72)35-71)43-15-16-45-44(32-43)18-28-70-39-69-34-49(45)70)61(3,68(67)56(79-68)57(75)80-66)23-17-52(67)65(54)38-78-59(76)64(58(65)81-60)27-26-63(37-64)25-24-62(36-63)20-7-8-21-62/h4-6,10-11,18-19,28-29,41-46,48-50,52,54-56,58,69,71-72,74H,7-8,13-17,20-27,30-39H2,1-3H3.
What are the key properties of CID 163083910?
CID 163083910 has a molecular weight of 1107.44 g/mol, XLogP of 8.74, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163083910 is sourced from PubChem (CID 163083910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).