[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate

C32H46O11 — CID 52951755

IUPAC[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\1C
InChIInChI=1S/C32H46O11/c1-8-9-10-11-12-13-25(36)41-21-17-22(35)29(5)15-14-23(39-19(3)33)30(6,38)26(29)27(40-20(4)34)32-24(16-18(21)2)42-28(37)31(32,7)43-32/h14-16,21-24,26-27,35,38H,8-13,17H2,1-7H3/b18-16-/t21-,22+,23-,24+,26-,27+,29-,30-,31+,32+/m1/s1
InChIKeyCEVYVRCWJDJLEW-LXIKAAAESA-N
MW606.71 g/mol
LogP3.23
Rot. Bonds9

About [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate

[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate (PubChem CID 52951755) has the molecular formula C32H46O11 and a molecular weight of 606.71 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
PubChem CID52951755
Molecular FormulaC32H46O11
Molecular Weight606.71 g/mol
Exact Mass606.30
IUPAC Name[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\1C
InChIInChI=1S/C32H46O11/c1-8-9-10-11-12-13-25(36)41-21-17-22(35)29(5)15-14-23(39-19(3)33)30(6,38)26(29)27(40-20(4)34)32-24(16-18(21)2)42-28(37)31(32,7)43-32/h14-16,21-24,26-27,35,38H,8-13,17H2,1-7H3/b18-16-/t21-,22+,23-,24+,26-,27+,29-,30-,31+,32+/m1/s1
InChIKeyCEVYVRCWJDJLEW-LXIKAAAESA-N
XLogP3.23
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
The IUPAC name of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate (CID 52951755) is [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate.
What is the SMILES notation for [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
The canonical SMILES for [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate is CCCCCCCC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)C=C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2[C@H](OC(C)=O)[C@]23O[C@@]2(C)C(=O)O[C@H]3/C=C\1C.
What is the InChIKey of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
The InChIKey is CEVYVRCWJDJLEW-LXIKAAAESA-N. The full InChI is InChI=1S/C32H46O11/c1-8-9-10-11-12-13-25(36)41-21-17-22(35)29(5)15-14-23(39-19(3)33)30(6,38)26(29)27(40-20(4)34)32-24(16-18(21)2)42-28(37)31(32,7)43-32/h14-16,21-24,26-27,35,38H,8-13,17H2,1-7H3/b18-16-/t21-,22+,23-,24+,26-,27+,29-,30-,31+,32+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
[(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate has a molecular weight of 606.71 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5R,8S,9S,11R,12Z,14S,17R)-2,5-diacetyloxy-4,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate is sourced from PubChem (CID 52951755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).