(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H52O7 — CID 6449995

IUPAC(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13+/t21-,24?,25-,26?,27+,28+,29-,30+,32-,33-/m1/s1
InChIKeyHSMHKPFJPOTDCW-SPNBKSFTSA-N
MW560.77 g/mol
LogP5.54
Rot. Bonds9

About (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 6449995) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID6449995
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
InChIInChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13+/t21-,24?,25-,26?,27+,28+,29-,30+,32-,33-/m1/s1
InChIKeyHSMHKPFJPOTDCW-SPNBKSFTSA-N
XLogP5.54
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(1S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162822152
(2S,3S,4S,5R,6R)-6-[(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169442303
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 10455176
[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-methylpropanoate
CID 174180203
(4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 122600419
[(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
CID 6440809
(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362
[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
CID 54152968
[(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hexadecanoate
CID 6439029
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] hexadecanoate
CID 15078102
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
CID 140979132

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 6449995) is (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HSMHKPFJPOTDCW-SPNBKSFTSA-N. The full InChI is InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13+/t21-,24?,25-,26?,27+,28+,29-,30+,32-,33-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 560.77 g/mol, XLogP of 5.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 6449995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).