(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol

C60H88O20 — CID 131752627

IUPAC(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol
SMILESCC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC(O)CC(/C=C\C(O)CO)OC1C9O)OC1C(C)C(C)C2(CC(O)CO2)OC1C(O)C3C
InChIInChI=1S/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
InChIKeyGMAVVBHHYUTPNO-QOXWLJPHSA-N
MW1129.34 g/mol
LogP2.16
Rot. Bonds3

About (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol

(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol (PubChem CID 131752627) has the molecular formula C60H88O20 and a molecular weight of 1129.34 g/mol. Its IUPAC name is (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol.

Molecular Properties

Compound Name(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol
PubChem CID131752627
Molecular FormulaC60H88O20
Molecular Weight1129.34 g/mol
Exact Mass1128.59
IUPAC Name(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol
SMILESCC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC(O)CC(/C=C\C(O)CO)OC1C9O)OC1C(C)C(C)C2(CC(O)CO2)OC1C(O)C3C
InChIInChI=1S/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
InChIKeyGMAVVBHHYUTPNO-QOXWLJPHSA-N
XLogP2.16
TPSA261.60 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.34
LogP ≤ 52.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol?
The IUPAC name of (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol (CID 131752627) is (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol.
What is the SMILES notation for (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol?
The canonical SMILES for (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol is CC1CC2OC3C(CC2OC2CC4OC5C/C=C\CC6OC7C=CC8OC9C(CC8OC7C=CC6OC5CC(O)C4(C)OC2C1)OC1CC(O)CC(/C=C\C(O)CO)OC1C9O)OC1C(C)C(C)C2(CC(O)CO2)OC1C(O)C3C.
What is the InChIKey of (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol?
The InChIKey is GMAVVBHHYUTPNO-QOXWLJPHSA-N. The full InChI is InChI=1S/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-.
What are the key properties of (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol?
(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol has a molecular weight of 1129.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol is sourced from PubChem (CID 131752627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).