24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C61H87N3O8 — CID 162825571

IUPAC24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2Cn3cc(C(CCO)c4cc(C5CCCCC5)cc(C5(O)CCOCC5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O
InChIInChI=1S/C61H87N3O8/c1-55(2)54(72-55)45(67)31-56(3)18-14-37-33-63-50-42(41(17-25-65)39-28-38(36-12-10-9-11-13-36)29-40(30-39)61(70)22-26-71-27-23-61)34-64(51(37)50)35-43-48-49(56)44(66)32-60(48,7)59(6)20-15-46-57(4,21-24-62-8)47(68)16-19-58(46,5)53(59)52(43)69/h28-30,33-34,36,41,43,45-46,52-54,62-63,65,67,69-70H,9-27,31-32,35H2,1-8H3
InChIKeyGPOZGWORJOEVJG-UHFFFAOYSA-N
MW990.38 g/mol
LogP9.69
Rot. Bonds12

About 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 162825571) has the molecular formula C61H87N3O8 and a molecular weight of 990.38 g/mol. Its IUPAC name is 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

Compound Name24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
PubChem CID162825571
Molecular FormulaC61H87N3O8
Molecular Weight990.38 g/mol
Exact Mass989.65
IUPAC Name24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
SMILESCNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2Cn3cc(C(CCO)c4cc(C5CCCCC5)cc(C5(O)CCOCC5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O
InChIInChI=1S/C61H87N3O8/c1-55(2)54(72-55)45(67)31-56(3)18-14-37-33-63-50-42(41(17-25-65)39-28-38(36-12-10-9-11-13-36)29-40(30-39)61(70)22-26-71-27-23-61)34-64(51(37)50)35-43-48-49(56)44(66)32-60(48,7)59(6)20-15-46-57(4,21-24-62-8)47(68)16-19-58(46,5)53(59)52(43)69/h28-30,33-34,36,41,43,45-46,52-54,62-63,65,67,69-70H,9-27,31-32,35H2,1-8H3
InChIKeyGPOZGWORJOEVJG-UHFFFAOYSA-N
XLogP9.69
TPSA169.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.38
LogP ≤ 59.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The IUPAC name of 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 162825571) is 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.
What is the SMILES notation for 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The canonical SMILES for 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2Cn3cc(C(CCO)c4cc(C5CCCCC5)cc(C5(O)CCOCC5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O.
What is the InChIKey of 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
The InChIKey is GPOZGWORJOEVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H87N3O8/c1-55(2)54(72-55)45(67)31-56(3)18-14-37-33-63-50-42(41(17-25-65)39-28-38(36-12-10-9-11-13-36)29-40(30-39)61(70)22-26-71-27-23-61)34-64(51(37)50)35-43-48-49(56)44(66)32-60(48,7)59(6)20-15-46-57(4,21-24-62-8)47(68)16-19-58(46,5)53(59)52(43)69/h28-30,33-34,36,41,43,45-46,52-54,62-63,65,67,69-70H,9-27,31-32,35H2,1-8H3.
What are the key properties of 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?
24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 990.38 g/mol, XLogP of 9.69, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[1-[3-cyclohexyl-5-(4-hydroxyoxan-4-yl)phenyl]-3-hydroxypropyl]-17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 162825571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).