[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate

C32H38O12 — CID 129262164

IUPAC[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C1[C@]2(C[C@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@]45C(=C)[C@@]6(C)OC(=O)[C@@]4(O[C@@]13[C@H]6OC(C)=O)[C@H](C)OC5=O)C[C@H](O)C(=O)OC2(C)C
InChIInChI=1S/C32H38O12/c1-11-14(2)21(35)41-20-13-29(12-19(34)22(36)42-26(29,7)8)16(4)31-23(40-18(6)33)27(9)15(3)30(28(20,31)10)24(37)39-17(5)32(30,44-31)25(38)43-27/h11,17,19-20,23,34H,3-4,12-13H2,1-2,5-10H3/b14-11+/t17-,19-,20-,23-,27+,28-,29+,30+,31+,32-/m0/s1
InChIKeyBNZBELCAMIKPGR-QDBZIEIESA-N
MW614.64 g/mol
LogP2.16
Rot. Bonds3

About [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate

[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 129262164) has the molecular formula C32H38O12 and a molecular weight of 614.64 g/mol. Its IUPAC name is [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate
PubChem CID129262164
Molecular FormulaC32H38O12
Molecular Weight614.64 g/mol
Exact Mass614.24
IUPAC Name[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C1[C@]2(C[C@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@]45C(=C)[C@@]6(C)OC(=O)[C@@]4(O[C@@]13[C@H]6OC(C)=O)[C@H](C)OC5=O)C[C@H](O)C(=O)OC2(C)C
InChIInChI=1S/C32H38O12/c1-11-14(2)21(35)41-20-13-29(12-19(34)22(36)42-26(29,7)8)16(4)31-23(40-18(6)33)27(9)15(3)30(28(20,31)10)24(37)39-17(5)32(30,44-31)25(38)43-27/h11,17,19-20,23,34H,3-4,12-13H2,1-2,5-10H3/b14-11+/t17-,19-,20-,23-,27+,28-,29+,30+,31+,32-/m0/s1
InChIKeyBNZBELCAMIKPGR-QDBZIEIESA-N
XLogP2.16
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 156581446
[(1S,2R,5R,7R,8R,9S,12R,13R)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl] acetate
CID 155543330
[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-ethoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] acetate
CID 129262192
[(1R,2R,3S,5R,8S,9R,13S)-8-acetyloxy-7-methoxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadecane-5,3'-oxane]-3-yl] 3-oxobutanoate
CID 129262214
[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate
CID 162961630
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162949645
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
CID 162842218
[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
CID 162897233
[(1S,3R,7R,9R,10R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradec-11-en-11-yl] (Z)-2-methylbut-2-enoate
CID 164624681
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[(3aR,4R,6R,6aR,7S,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162957575
[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate (CID 129262164) is [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate is C=C1[C@]2(C[C@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@]45C(=C)[C@@]6(C)OC(=O)[C@@]4(O[C@@]13[C@H]6OC(C)=O)[C@H](C)OC5=O)C[C@H](O)C(=O)OC2(C)C.
What is the InChIKey of [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is BNZBELCAMIKPGR-QDBZIEIESA-N. The full InChI is InChI=1S/C32H38O12/c1-11-14(2)21(35)41-20-13-29(12-19(34)22(36)42-26(29,7)8)16(4)31-23(40-18(6)33)27(9)15(3)30(28(20,31)10)24(37)39-17(5)32(30,44-31)25(38)43-27/h11,17,19-20,23,34H,3-4,12-13H2,1-2,5-10H3/b14-11+/t17-,19-,20-,23-,27+,28-,29+,30+,31+,32-/m0/s1.
What are the key properties of [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate?
[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 614.64 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 129262164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).