[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate

C48H62O8 — CID 123740764

IUPAC[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate
SMILESCC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(COC(=O)C=Cc6ccccc6)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C48H62O8/c1-43(2)27-34-33-19-20-36-44(3)25-24-37(50)45(4,30-55-39(52)21-17-31-13-9-7-10-14-31)35(44)23-26-46(36,5)47(33,6)28-38(51)48(34,29-49)42(41(43)54)56-40(53)22-18-32-15-11-8-12-16-32/h7-19,21-22,34-38,41-42,49-51,54H,20,23-30H2,1-6H3/t34?,35?,36?,37-,38+,41-,42-,44-,45+,46+,47+,48-/m0/s1
InChIKeyFSMONWBMPPUOIH-TWLOXBSOSA-N
MW767.02 g/mol
LogP7.55
Rot. Bonds8

About [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate (PubChem CID 123740764) has the molecular formula C48H62O8 and a molecular weight of 767.02 g/mol. Its IUPAC name is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate
PubChem CID123740764
Molecular FormulaC48H62O8
Molecular Weight767.02 g/mol
Exact Mass766.44
IUPAC Name[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate
SMILESCC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(COC(=O)C=Cc6ccccc6)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]1O
InChIInChI=1S/C48H62O8/c1-43(2)27-34-33-19-20-36-44(3)25-24-37(50)45(4,30-55-39(52)21-17-31-13-9-7-10-14-31)35(44)23-26-46(36,5)47(33,6)28-38(51)48(34,29-49)42(41(43)54)56-40(53)22-18-32-15-11-8-12-16-32/h7-19,21-22,34-38,41-42,49-51,54H,20,23-30H2,1-6H3/t34?,35?,36?,37-,38+,41-,42-,44-,45+,46+,47+,48-/m0/s1
InChIKeyFSMONWBMPPUOIH-TWLOXBSOSA-N
XLogP7.55
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.02
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate
CID 123916972
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate
CID 123827599
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-10-[(E)-but-2-enoyl]oxy-14b-ethenyl-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-but-2-enoate
CID 126497115
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162976961
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-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 (E)-2-methylbut-2-enoate
CID 70936795
[(4aR,6aR,6aS,6bR,8aR,9S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
CID 101426287
[(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
CID 162878307
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
CID 46888250
[(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
CID 59617483
[(3S,4S,6bS,8R,8aR,9R,10R,14bR)-9-[(E)-but-2-enoyl]oxy-8a-[[(E)-but-2-enoyl]oxymethyl]-3,8,10-trihydroxy-4,6b,11,11,14b-pentamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl (E)-but-2-enoate
CID 126497284
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-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] 3-methylbut-2-enoate
CID 163025289
[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate
CID 163074445

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate?
The IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate (CID 123740764) is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate.
What is the SMILES notation for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate?
The canonical SMILES for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate is CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(COC(=O)C=Cc6ccccc6)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]1O.
What is the InChIKey of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate?
The InChIKey is FSMONWBMPPUOIH-TWLOXBSOSA-N. The full InChI is InChI=1S/C48H62O8/c1-43(2)27-34-33-19-20-36-44(3)25-24-37(50)45(4,30-55-39(52)21-17-31-13-9-7-10-14-31)35(44)23-26-46(36,5)47(33,6)28-38(51)48(34,29-49)42(41(43)54)56-40(53)22-18-32-15-11-8-12-16-32/h7-19,21-22,34-38,41-42,49-51,54H,20,23-30H2,1-6H3/t34?,35?,36?,37-,38+,41-,42-,44-,45+,46+,47+,48-/m0/s1.
What are the key properties of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate?
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 767.02 g/mol, XLogP of 7.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 123740764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).