(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one

C51H68O7 — CID 163097438

IUPAC(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one
SMILESC[C@@H](O)c1ccc2c(c1)=C[C@@H]1[C@H](C=2)CC[C@@]23CC[C@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC[C@@]14[C@H]2C(=O)C=C1[C@H]2CC(C)(C)C[C@@]45CCC[C@@H]4C=C[C@]4(O)[C@H](CC[C@@H](O)[C@@]254)[C@]13C
InChIInChI=1S/C51H68O7/c1-28(53)29-8-9-30-22-31-12-17-47-18-14-38-45(4,42(57)26-52)40(55)15-19-49(38,34(31)23-32(30)21-29)43(47)37(54)24-35-36-25-44(2,3)27-48-16-6-7-33(48)13-20-50(58)39(46(35,47)5)10-11-41(56)51(36,48)50/h8-9,13,20-24,28,31,33-34,36,38-43,52-53,55-58H,6-7,10-12,14-19,25-27H2,1-5H3/t28-,31+,33-,34-,36-,38+,39-,40+,41-,42-,43+,45+,46+,47-,48+,49-,50+,51+/m1/s1
InChIKeyJMYPHARUTMQLPY-CLTRNAPXSA-N
MW793.10 g/mol
LogP5.66
Rot. Bonds3

About (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one

(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one (PubChem CID 163097438) has the molecular formula C51H68O7 and a molecular weight of 793.10 g/mol. Its IUPAC name is (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one.

Molecular Properties

Compound Name(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one
PubChem CID163097438
Molecular FormulaC51H68O7
Molecular Weight793.10 g/mol
Exact Mass792.50
IUPAC Name(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one
SMILESC[C@@H](O)c1ccc2c(c1)=C[C@@H]1[C@H](C=2)CC[C@@]23CC[C@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC[C@@]14[C@H]2C(=O)C=C1[C@H]2CC(C)(C)C[C@@]45CCC[C@@H]4C=C[C@]4(O)[C@H](CC[C@@H](O)[C@@]254)[C@]13C
InChIInChI=1S/C51H68O7/c1-28(53)29-8-9-30-22-31-12-17-47-18-14-38-45(4,42(57)26-52)40(55)15-19-49(38,34(31)23-32(30)21-29)43(47)37(54)24-35-36-25-44(2,3)27-48-16-6-7-33(48)13-20-50(58)39(46(35,47)5)10-11-41(56)51(36,48)50/h8-9,13,20-24,28,31,33-34,36,38-43,52-53,55-58H,6-7,10-12,14-19,25-27H2,1-5H3/t28-,31+,33-,34-,36-,38+,39-,40+,41-,42-,43+,45+,46+,47-,48+,49-,50+,51+/m1/s1
InChIKeyJMYPHARUTMQLPY-CLTRNAPXSA-N
XLogP5.66
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.10
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one with MolForge

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Related Compounds

(1R,5R,6S,9S,10S,11S,14R,15S,17R,20R,24S,28R)-10-[(1S)-1,2-dihydroxyethyl]-9,17-dihydroxy-28-(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162829998
(1R,2S,4R,7S,11S,12R,13S,18R,20R,24R,25S,28S,29S,30S)-29-[(1S)-1,2-dihydroxyethyl]-4,13,28-trihydroxy-2,18,29-trimethylnonacyclo[23.7.4.111,18.01,24.02,21.04,12.07,11.012,20.025,30]heptatriaconta-5,21-dien-14-yn-23-one
CID 163099148
(1'R,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'R,19'S,28'R,33'S,34'S,35'S)-34'-[(1S)-1,2-dihydroxyethyl]-4',6',35'-trihydroxy-2',11',34'-trimethyl-22'-(propylaminomethyl)spiro[cyclopentane-1,39'-nonacyclo[16.12.7.25,11.01,17.02,14.05,13.018,33.019,28.021,26]nonatriaconta-14,20,22,24,26-pentaen-7-yne]-16'-one
CID 163085717
(1'S,2'R,6'R,11'R,12'S,14'S,15'R,18'S,19'S,20'S)-19'-[(1S)-1,2-dihydroxyethyl]-12',20'-dihydroxy-11'-(hydroxymethyl)-8',8',14',19'-tetramethylspiro[cyclopentane-1,10'-hexacyclo[13.7.4.01,18.02,15.05,14.06,11]hexacos-4-ene]-3'-one
CID 163081174
9-(1,2-dihydroxyethyl)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethylspiro[1,3,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-4,1'-cyclopentane]-13-one
CID 162832967
(1R,5R,6S,9S,10R,11S,14R,15S,17R,20R,24S,28R)-9,17-dihydroxy-10,28-bis(hydroxymethyl)-6,10,14,15,26,26-hexamethylheptacyclo[15.10.1.02,15.05,14.06,11.020,24.024,28]octacosa-2,18-dien-4-one
CID 162847585
(1R,2S,4S,5R,6S,11S,13R,17R,18S,21S,22S,23S)-22-[(1S)-1,2-dihydroxyethyl]-4,6,21-trihydroxy-2,11,22-trimethylheptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yn-16-one
CID 162877390
(1'S,2'S,3'S,6'S,11'R,14'S,15'R,19'R,20'S,23'S,24'S,25'S,29'S,33'S)-24'-[(1S)-1,2-dihydroxyethyl]-6',23',33'-trihydroxy-29'-(imidazol-1-ylmethyl)-2',11',24'-trimethylspiro[cyclopentane-1,13'-octacyclo[18.7.4.13,14.111,15.01,19.02,16.06,14.020,25]tritriacont-16-en-7-yne]-18'-one
CID 162937241
(1R,2S,4S,5R,6S,11S,14S,15S,19R,20S,23S,24S,25S)-24-[(1S)-1,2-dihydroxyethyl]-4,6,23-trihydroxy-24-methylnonacyclo[18.7.4.22,14.25,11.111,15.01,19.02,16.05,15.020,25]hexatriacont-16-en-7-yn-18-one
CID 163041323
(1R,2S,4S,5R,8S,9S,10S,13S,14R,18R,20S,25R)-9-[(1S)-1,2-dihydroxyethyl]-13-hexyl-2,10,25-trihydroxy-4,5,9,20-tetramethylhexacyclo[18.5.2.01,18.04,17.05,14.08,13]heptacos-16-en-23-yn-15-one
CID 163089834
(1'S,2'S,4'S,5'S,6'R,11'R,13'R,17'R,18'S,21'S,22'S,23'S,27'R)-22'-[(1S)-1,2-dihydroxyethyl]-4',6',21'-trihydroxy-27'-(imidazol-1-ylmethyl)-2',11',22'-trimethylspiro[cyclopentane-1,31'-heptacyclo[16.7.4.25,11.01,17.02,14.05,13.018,23]hentriacont-14-en-7-yne]-16'-one
CID 162826527
9-(1,2-dihydroxyethyl)-2,26,30-trihydroxy-4,5,14,21-tetramethylheptacyclo[19.5.2.29,13.01,19.04,18.05,15.08,14]triaconta-11,17-dien-24-yn-16-one
CID 162836372

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one?
The IUPAC name of (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one (CID 163097438) is (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one.
What is the SMILES notation for (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one?
The canonical SMILES for (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one is C[C@@H](O)c1ccc2c(c1)=C[C@@H]1[C@H](C=2)CC[C@@]23CC[C@H]4[C@](C)([C@H](O)CO)[C@@H](O)CC[C@@]14[C@H]2C(=O)C=C1[C@H]2CC(C)(C)C[C@@]45CCC[C@@H]4C=C[C@]4(O)[C@H](CC[C@@H](O)[C@@]254)[C@]13C.
What is the InChIKey of (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one?
The InChIKey is JMYPHARUTMQLPY-CLTRNAPXSA-N. The full InChI is InChI=1S/C51H68O7/c1-28(53)29-8-9-30-22-31-12-17-47-18-14-38-45(4,42(57)26-52)40(55)15-19-49(38,34(31)23-32(30)21-29)43(47)37(54)24-35-36-25-44(2,3)27-48-16-6-7-33(48)13-20-50(58)39(46(35,47)5)10-11-41(56)51(36,48)50/h8-9,13,20-24,28,31,33-34,36,38-43,52-53,55-58H,6-7,10-12,14-19,25-27H2,1-5H3/t28-,31+,33-,34-,36-,38+,39-,40+,41-,42-,43+,45+,46+,47-,48+,49-,50+,51+/m1/s1.
What are the key properties of (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one?
(1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one has a molecular weight of 793.10 g/mol, XLogP of 5.66, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,7R,8S,11R,15S,19R,23R,24R,25S,34S,39R,40S,41S)-40-[(1S)-1,2-dihydroxyethyl]-6,8,41-trihydroxy-29-[(1R)-1-hydroxyethyl]-2,17,17,40-tetramethylundecacyclo[22.12.7.01,23.02,20.03,8.07,15.07,19.011,15.024,39.025,34.027,32]tritetraconta-9,20,26,28,30,32-hexaen-22-one is sourced from PubChem (CID 163097438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).