[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate

C40H54O11 — CID 163053974

IUPAC[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESC[C@]12CC[C@]3(O)C[C@@]1(CC[C@@H]1[C@@]4(C)CCC[C@]12OC4=O)C(=O)[C@]3(O)COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4[C@@H](O)[C@@]3(CC[C@H]12)C(=O)[C@]4(O)CO
InChIInChI=1S/C40H54O11/c1-31-11-5-12-32(2,23(31)10-16-37-24(31)8-7-22(26(37)42)38(48,20-41)28(37)44)29(45)50-21-39(49)27(43)35-15-9-25-33(3)13-6-14-40(25,51-30(33)46)34(35,4)17-18-36(39,47)19-35/h8,22-23,25-26,41-42,47-49H,5-7,9-21H2,1-4H3/t22-,23+,25-,26-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+/m1/s1
InChIKeyYYARSYHVOZYMPB-NHHUHJAHSA-N
MW710.86 g/mol
LogP2.85
Rot. Bonds4

About [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate

[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (PubChem CID 163053974) has the molecular formula C40H54O11 and a molecular weight of 710.86 g/mol. Its IUPAC name is [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
PubChem CID163053974
Molecular FormulaC40H54O11
Molecular Weight710.86 g/mol
Exact Mass710.37
IUPAC Name[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESC[C@]12CC[C@]3(O)C[C@@]1(CC[C@@H]1[C@@]4(C)CCC[C@]12OC4=O)C(=O)[C@]3(O)COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4[C@@H](O)[C@@]3(CC[C@H]12)C(=O)[C@]4(O)CO
InChIInChI=1S/C40H54O11/c1-31-11-5-12-32(2,23(31)10-16-37-24(31)8-7-22(26(37)42)38(48,20-41)28(37)44)29(45)50-21-39(49)27(43)35-15-9-25-33(3)13-6-14-40(25,51-30(33)46)34(35,4)17-18-36(39,47)19-35/h8,22-23,25-26,41-42,47-49H,5-7,9-21H2,1-4H3/t22-,23+,25-,26-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+/m1/s1
InChIKeyYYARSYHVOZYMPB-NHHUHJAHSA-N
XLogP2.85
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate with MolForge

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Related Compounds

(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 162825496
(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
CID 10405464
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 56677954
(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 23757063
(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
CID 10066203
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
methyl (1S,4S,5R,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 73348781
(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 102101353
(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 71718236
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10029541
10,11,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 14610580
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The IUPAC name of [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (CID 163053974) is [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The canonical SMILES for [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is C[C@]12CC[C@]3(O)C[C@@]1(CC[C@@H]1[C@@]4(C)CCC[C@]12OC4=O)C(=O)[C@]3(O)COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4[C@@H](O)[C@@]3(CC[C@H]12)C(=O)[C@]4(O)CO.
What is the InChIKey of [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The InChIKey is YYARSYHVOZYMPB-NHHUHJAHSA-N. The full InChI is InChI=1S/C40H54O11/c1-31-11-5-12-32(2,23(31)10-16-37-24(31)8-7-22(26(37)42)38(48,20-41)28(37)44)29(45)50-21-39(49)27(43)35-15-9-25-33(3)13-6-14-40(25,51-30(33)46)34(35,4)17-18-36(39,47)19-35/h8,22-23,25-26,41-42,47-49H,5-7,9-21H2,1-4H3/t22-,23+,25-,26-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+/m1/s1.
What are the key properties of [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate has a molecular weight of 710.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is sourced from PubChem (CID 163053974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).