(1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one

C51H68O15 — CID 129130178

IUPAC(1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one
SMILESC=C1CC2CCC34OC5C6OC(CCC6OC6C5OC5(OC(c7ccc(OC)cc7)OC35)C6O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(O)C(CCC)OC1C3C
InChIInChI=1S/C51H68O15/c1-7-8-35-33(52)22-38-41(59-35)27(5)42-39(58-38)23-37-26(4)24(2)19-30(56-37)13-15-34-25(3)20-32(55-34)17-18-50-49-51(66-48(62-49)28-9-11-29(54-6)12-10-28)47(65-50)46-45(64-51)44(63-50)43-36(60-46)16-14-31(57-43)21-40(53)61-42/h9-12,24,27,30-39,41-49,52H,3-4,7-8,13-23H2,1-2,5-6H3
InChIKeyPWFBWLMRDQNSJB-UHFFFAOYSA-N
MW921.09 g/mol
LogP6.06
Rot. Bonds4

About (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one

(1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one (PubChem CID 129130178) has the molecular formula C51H68O15 and a molecular weight of 921.09 g/mol. Its IUPAC name is (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one.

Molecular Properties

Compound Name(1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one
PubChem CID129130178
Molecular FormulaC51H68O15
Molecular Weight921.09 g/mol
Exact Mass920.46
IUPAC Name(1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one
SMILESC=C1CC2CCC34OC5C6OC(CCC6OC6C5OC5(OC(c7ccc(OC)cc7)OC35)C6O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(O)C(CCC)OC1C3C
InChIInChI=1S/C51H68O15/c1-7-8-35-33(52)22-38-41(59-35)27(5)42-39(58-38)23-37-26(4)24(2)19-30(56-37)13-15-34-25(3)20-32(55-34)17-18-50-49-51(66-48(62-49)28-9-11-29(54-6)12-10-28)47(65-50)46-45(64-51)44(63-50)43-36(60-46)16-14-31(57-43)21-40(53)61-42/h9-12,24,27,30-39,41-49,52H,3-4,7-8,13-23H2,1-2,5-6H3
InChIKeyPWFBWLMRDQNSJB-UHFFFAOYSA-N
XLogP6.06
TPSA157.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.09
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one?
The IUPAC name of (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one (CID 129130178) is (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one.
What is the SMILES notation for (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one?
The canonical SMILES for (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one is C=C1CC2CCC34OC5C6OC(CCC6OC6C5OC5(OC(c7ccc(OC)cc7)OC35)C6O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(O)C(CCC)OC1C3C.
What is the InChIKey of (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one?
The InChIKey is PWFBWLMRDQNSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68O15/c1-7-8-35-33(52)22-38-41(59-35)27(5)42-39(58-38)23-37-26(4)24(2)19-30(56-37)13-15-34-25(3)20-32(55-34)17-18-50-49-51(66-48(62-49)28-9-11-29(54-6)12-10-28)47(65-50)46-45(64-51)44(63-50)43-36(60-46)16-14-31(57-43)21-40(53)61-42/h9-12,24,27,30-39,41-49,52H,3-4,7-8,13-23H2,1-2,5-6H3.
What are the key properties of (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one?
(1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one has a molecular weight of 921.09 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12R,16S,18S,20R,21R,23S,24S,25R,29R,32S,33S,35R,36R,38R,40S,42S)-20-hydroxy-40-(4-methoxyphenyl)-12,24-dimethyl-6,13-dimethylidene-21-propyl-17,22,26,39,41,43,44,45,46,47,48,49-dodecaoxaundecacyclo[32.8.1.11,37.14,7.110,14.129,33.132,36.135,38.016,25.018,23.038,42]nonatetracontan-27-one is sourced from PubChem (CID 129130178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).