CID 169042000

C55H55NO5S — CID 169042000

IUPAC—
SMILESCOc1cc2c3c(c4c(c2cc1Sc1ccccc1)-c1ccccc1C41CCC2(CCCCC2)CC1)C=CC(c1ccc(OCCO)cc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C55H55NO5S/c1-58-48-36-46-45(37-49(48)62-42-10-4-2-5-11-42)50-43-12-6-7-13-47(43)54(28-26-53(27-29-54)23-8-3-9-24-53)51(50)44-22-25-55(61-52(44)46,39-16-20-41(21-17-39)60-35-32-57)38-14-18-40(19-15-38)56-30-33-59-34-31-56/h2,4-7,10-22,25,36-37,57H,3,8-9,23-24,26-35H2,1H3
InChIKeyGBZPSBJXHBLYFE-UHFFFAOYSA-N
MW842.11 g/mol
LogP12.35
Rot. Bonds9

About CID 169042000

CID 169042000 (PubChem CID 169042000) has the molecular formula C55H55NO5S and a molecular weight of 842.11 g/mol.

Molecular Properties

Compound NameCID 169042000
PubChem CID169042000
Molecular FormulaC55H55NO5S
Molecular Weight842.11 g/mol
Exact Mass841.38
IUPAC Name—
SMILESCOc1cc2c3c(c4c(c2cc1Sc1ccccc1)-c1ccccc1C41CCC2(CCCCC2)CC1)C=CC(c1ccc(OCCO)cc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C55H55NO5S/c1-58-48-36-46-45(37-49(48)62-42-10-4-2-5-11-42)50-43-12-6-7-13-47(43)54(28-26-53(27-29-54)23-8-3-9-24-53)51(50)44-22-25-55(61-52(44)46,39-16-20-41(21-17-39)60-35-32-57)38-14-18-40(19-15-38)56-30-33-59-34-31-56/h2,4-7,10-22,25,36-37,57H,3,8-9,23-24,26-35H2,1H3
InChIKeyGBZPSBJXHBLYFE-UHFFFAOYSA-N
XLogP12.35
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.11
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1',1'-diethyl-11-methoxy-5-(4-methoxyphenyl)-10-phenylsulfanylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethanol
CID 164811283
4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine
CID 59480281
2-[4-[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-11-piperidin-1-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
CID 67173072
4-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
CID 168851743
4-[4-(10-methoxy-21,21-dimethyl-11-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851518
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
CID 169290992
[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]methanol;4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine;4-[4-(10-methoxy-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl)phenyl]morpholine;4-[4-(1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl)phenyl]morpholine
CID 160546820
2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate
CID 164811297
(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenyl]-2,6-dimethylmorpholine
CID 90337891
4-[5,5-bis(4-methoxyphenyl)-11-(2-methylphenyl)sulfanyl-1',1'-dipropylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-10-yl]morpholine
CID 90337917
1-[4-[10,11-dimethoxy-21,21-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]pyrrolidine
CID 167163820
21-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 68870387

Frequently Asked Questions

What is the IUPAC name of CID 169042000?
The IUPAC name of CID 169042000 (CID 169042000) is not available.
What is the SMILES notation for CID 169042000?
The canonical SMILES for CID 169042000 is COc1cc2c3c(c4c(c2cc1Sc1ccccc1)-c1ccccc1C41CCC2(CCCCC2)CC1)C=CC(c1ccc(OCCO)cc1)(c1ccc(N2CCOCC2)cc1)O3.
What is the InChIKey of CID 169042000?
The InChIKey is GBZPSBJXHBLYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55NO5S/c1-58-48-36-46-45(37-49(48)62-42-10-4-2-5-11-42)50-43-12-6-7-13-47(43)54(28-26-53(27-29-54)23-8-3-9-24-53)51(50)44-22-25-55(61-52(44)46,39-16-20-41(21-17-39)60-35-32-57)38-14-18-40(19-15-38)56-30-33-59-34-31-56/h2,4-7,10-22,25,36-37,57H,3,8-9,23-24,26-35H2,1H3.
What are the key properties of CID 169042000?
CID 169042000 has a molecular weight of 842.11 g/mol, XLogP of 12.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169042000 is sourced from PubChem (CID 169042000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).