2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate

C75H98O15 — CID 102304664

IUPAC2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
SMILESCC(C)C1=CC23CCC4C(C)(C(=O)OCC(COC(=O)C5(C)CCCC6(C)C5CCC57C=C(C(C)C)C(CC65)C5C(=O)OC(=O)C57)OC(=O)C5(C)CCCC6(C)C5CCC57C=C(C(C)C)C(CC65)C5C(=O)OC(=O)C57)CCCC4(C)C2CC1C1C(=O)OC(=O)C13
InChIInChI=1S/C75H98O15/c1-36(2)43-31-73-25-16-46-67(7,49(73)28-40(43)52-55(73)61(79)88-58(52)76)19-13-22-70(46,10)64(82)85-34-39(87-66(84)72(12)24-15-21-69(9)48(72)18-27-75-33-45(38(5)6)42(30-51(69)75)54-57(75)63(81)90-60(54)78)35-86-65(83)71(11)23-14-20-68(8)47(71)17-26-74-32-44(37(3)4)41(29-50(68)74)53-56(74)62(80)89-59(53)77/h31-33,36-42,46-57H,13-30,34-35H2,1-12H3
InChIKeyBOTQTSKBSLKHHT-UHFFFAOYSA-N
MW1239.59 g/mol
LogP12.41
Rot. Bonds11

About 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate

2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate (PubChem CID 102304664) has the molecular formula C75H98O15 and a molecular weight of 1239.59 g/mol. Its IUPAC name is 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate.

Molecular Properties

Compound Name2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
PubChem CID102304664
Molecular FormulaC75H98O15
Molecular Weight1239.59 g/mol
Exact Mass1238.69
IUPAC Name2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
SMILESCC(C)C1=CC23CCC4C(C)(C(=O)OCC(COC(=O)C5(C)CCCC6(C)C5CCC57C=C(C(C)C)C(CC65)C5C(=O)OC(=O)C57)OC(=O)C5(C)CCCC6(C)C5CCC57C=C(C(C)C)C(CC65)C5C(=O)OC(=O)C57)CCCC4(C)C2CC1C1C(=O)OC(=O)C13
InChIInChI=1S/C75H98O15/c1-36(2)43-31-73-25-16-46-67(7,49(73)28-40(43)52-55(73)61(79)88-58(52)76)19-13-22-70(46,10)64(82)85-34-39(87-66(84)72(12)24-15-21-69(9)48(72)18-27-75-33-45(38(5)6)42(30-51(69)75)54-57(75)63(81)90-60(54)78)35-86-65(83)71(11)23-14-20-68(8)47(71)17-26-74-32-44(37(3)4)41(29-50(68)74)53-56(74)62(80)89-59(53)77/h31-33,36-42,46-57H,13-30,34-35H2,1-12H3
InChIKeyBOTQTSKBSLKHHT-UHFFFAOYSA-N
XLogP12.41
TPSA209.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.59
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate with MolForge

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Related Compounds

ethenyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 102249085
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 95370869
methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate
CID 163319673
(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 155814841
methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 137332338
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342
methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 46397520
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 3301724
5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 5322210

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
The IUPAC name of 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate (CID 102304664) is 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate.
What is the SMILES notation for 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
The canonical SMILES for 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate is CC(C)C1=CC23CCC4C(C)(C(=O)OCC(COC(=O)C5(C)CCCC6(C)C5CCC57C=C(C(C)C)C(CC65)C5C(=O)OC(=O)C57)OC(=O)C5(C)CCCC6(C)C5CCC57C=C(C(C)C)C(CC65)C5C(=O)OC(=O)C57)CCCC4(C)C2CC1C1C(=O)OC(=O)C13.
What is the InChIKey of 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
The InChIKey is BOTQTSKBSLKHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H98O15/c1-36(2)43-31-73-25-16-46-67(7,49(73)28-40(43)52-55(73)61(79)88-58(52)76)19-13-22-70(46,10)64(82)85-34-39(87-66(84)72(12)24-15-21-69(9)48(72)18-27-75-33-45(38(5)6)42(30-51(69)75)54-57(75)63(81)90-60(54)78)35-86-65(83)71(11)23-14-20-68(8)47(71)17-26-74-32-44(37(3)4)41(29-50(68)74)53-56(74)62(80)89-59(53)77/h31-33,36-42,46-57H,13-30,34-35H2,1-12H3.
What are the key properties of 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate?
2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate has a molecular weight of 1239.59 g/mol, XLogP of 12.41, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate is sourced from PubChem (CID 102304664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).