ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate

C61H134O10 — CID 162257986

IUPACethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1C(C)C2(O)C(C(O)C3(CO)OC3C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC
InChIInChI=1S/C30H42O10.C3H8.14C2H6/c1-9-13(3)23(34)38-22-16(6)28(36)17-11-15(5)20(32)29(17,37)25-27(12-31,40-25)21(33)18(28)19-26(7,8)30(19,22)39-24(35)14(4)10-2;1-3-2;14*1-2/h9,11,14,16-19,21-22,25,31,33,36-37H,10,12H2,1-8H3;3H2,1-2H3;14*1-2H3/b13-9+;;;;;;;;;;;;;;;
InChIKeyZYVTVIRAKJMMMW-QIRLZUAWSA-N
MW1027.73 g/mol
LogP17.01
Rot. Bonds6

About ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate

ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate (PubChem CID 162257986) has the molecular formula C61H134O10 and a molecular weight of 1027.73 g/mol. Its IUPAC name is ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate.

Molecular Properties

Compound Nameethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate
PubChem CID162257986
Molecular FormulaC61H134O10
Molecular Weight1027.73 g/mol
Exact Mass1027.00
IUPAC Nameethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1C(C)C2(O)C(C(O)C3(CO)OC3C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC
InChIInChI=1S/C30H42O10.C3H8.14C2H6/c1-9-13(3)23(34)38-22-16(6)28(36)17-11-15(5)20(32)29(17,37)25-27(12-31,40-25)21(33)18(28)19-26(7,8)30(19,22)39-24(35)14(4)10-2;1-3-2;14*1-2/h9,11,14,16-19,21-22,25,31,33,36-37H,10,12H2,1-8H3;3H2,1-2H3;14*1-2H3/b13-9+;;;;;;;;;;;;;;;
InChIKeyZYVTVIRAKJMMMW-QIRLZUAWSA-N
XLogP17.01
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.73
LogP ≤ 517.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate with MolForge

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Related Compounds

1-O-methyl 3-O-[(2S,11R,12S,16R)-1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-15-yl] propanedioate
CID 86303965
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-(2-methylprop-2-enoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] 2-methylbutanoate
CID 118922973
[(1S,2R,6R,10S,11S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
CID 98051770
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[12.1.1.01,11.02,4.06,10]hexadec-8-en-14-yl] 2-methylbutanoate
CID 146666513
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] deca-2,4-dienoate
CID 74071739
[5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E)-deca-2,4-dienoate
CID 23627791
[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate
CID 170237410
[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate
CID 118922995
[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] (2S)-2-methylbutanoate
CID 118929364
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbut-2-enoate
CID 162901991
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (Z)-2-methylbut-2-enoate
CID 166627400
[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
CID 155552431

Frequently Asked Questions

What is the IUPAC name of ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate?
The IUPAC name of ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate (CID 162257986) is ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate.
What is the SMILES notation for ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate?
The canonical SMILES for ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate is C/C=C(\C)C(=O)OC1C(C)C2(O)C(C(O)C3(CO)OC3C3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.
What is the InChIKey of ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate?
The InChIKey is ZYVTVIRAKJMMMW-QIRLZUAWSA-N. The full InChI is InChI=1S/C30H42O10.C3H8.14C2H6/c1-9-13(3)23(34)38-22-16(6)28(36)17-11-15(5)20(32)29(17,37)25-27(12-31,40-25)21(33)18(28)19-26(7,8)30(19,22)39-24(35)14(4)10-2;1-3-2;14*1-2/h9,11,14,16-19,21-22,25,31,33,36-37H,10,12H2,1-8H3;3H2,1-2H3;14*1-2H3/b13-9+;;;;;;;;;;;;;;;.
What are the key properties of ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate?
ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate has a molecular weight of 1027.73 g/mol, XLogP of 17.01, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate is sourced from PubChem (CID 162257986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).