[(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate

C33H50O7S6 — CID 166957095

IUPAC[(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C(C)CC)CC[C@]3(S)C(=CCC4[C@@]5(S)CC[C@H](O)C(S)(S)C5CC[C@]43S)C2C[C@]1(O)S
InChIInChI=1S/C33H50O7S6/c1-5-17(3)26(36)39-16-28-13-14-30(42)19(20(28)15-32(38,44)25(24(28)35)40-27(37)18(4)6-2)7-8-21-29(41)11-10-23(34)33(45,46)22(29)9-12-31(21,30)43/h6-7,17,20-25,34-35,38,41-46H,5,8-16H2,1-4H3/b18-6-/t17?,20?,21?,22?,23-,24-,25-,28-,29-,30-,31-,32-/m0/s1
InChIKeyLVUSKDPBIIQCNI-PARNTPRXSA-N
MW751.16 g/mol
LogP5.31
Rot. Bonds6

About [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate

[(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate (PubChem CID 166957095) has the molecular formula C33H50O7S6 and a molecular weight of 751.16 g/mol. Its IUPAC name is [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
PubChem CID166957095
Molecular FormulaC33H50O7S6
Molecular Weight751.16 g/mol
Exact Mass750.19
IUPAC Name[(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C(C)CC)CC[C@]3(S)C(=CCC4[C@@]5(S)CC[C@H](O)C(S)(S)C5CC[C@]43S)C2C[C@]1(O)S
InChIInChI=1S/C33H50O7S6/c1-5-17(3)26(36)39-16-28-13-14-30(42)19(20(28)15-32(38,44)25(24(28)35)40-27(37)18(4)6-2)7-8-21-29(41)11-10-23(34)33(45,46)22(29)9-12-31(21,30)43/h6-7,17,20-25,34-35,38,41-46H,5,8-16H2,1-4H3/b18-6-/t17?,20?,21?,22?,23-,24-,25-,28-,29-,30-,31-,32-/m0/s1
InChIKeyLVUSKDPBIIQCNI-PARNTPRXSA-N
XLogP5.31
TPSA113.29 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500751.16
LogP ≤ 55.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate with MolForge

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Related Compounds

[(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
CID 139428208
[(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
CID 156542484
[(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
CID 166957101
[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
CID 46861829
[(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 154954053
[(3R,4R,4aR,5S,6R,6aS,6bR,9S,10S,12aR)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-9-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
CID 156542487
[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
CID 42638808
[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
CID 102403298
(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 59138429
(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 88999637
(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 58918940
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate
CID 126497074

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?
The IUPAC name of [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate (CID 166957095) is [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate.
What is the SMILES notation for [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?
The canonical SMILES for [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate is C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C(C)CC)CC[C@]3(S)C(=CCC4[C@@]5(S)CC[C@H](O)C(S)(S)C5CC[C@]43S)C2C[C@]1(O)S.
What is the InChIKey of [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?
The InChIKey is LVUSKDPBIIQCNI-PARNTPRXSA-N. The full InChI is InChI=1S/C33H50O7S6/c1-5-17(3)26(36)39-16-28-13-14-30(42)19(20(28)15-32(38,44)25(24(28)35)40-27(37)18(4)6-2)7-8-21-29(41)11-10-23(34)33(45,46)22(29)9-12-31(21,30)43/h6-7,17,20-25,34-35,38,41-46H,5,8-16H2,1-4H3/b18-6-/t17?,20?,21?,22?,23-,24-,25-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?
[(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate has a molecular weight of 751.16 g/mol, XLogP of 5.31, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,4aR,6aS,6bS,10S,12aS)-2,4,10-trihydroxy-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,6b,9,9,12a-hexakis(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 166957095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).