(E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid

C30H40O7 — CID 11756156

IUPAC(E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
SMILESC/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132
InChIInChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,23-24,34H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16?,18-,19+,23+,24-,27+,28+,29-,30+/m1/s1
InChIKeyFGUBEKCWBCCEIB-NDKBUZNXSA-N
MW512.64 g/mol
LogP4.07
Rot. Bonds5

About (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid

(E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid (PubChem CID 11756156) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
PubChem CID11756156
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name(E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid
SMILESC/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132
InChIInChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,23-24,34H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16?,18-,19+,23+,24-,27+,28+,29-,30+/m1/s1
InChIKeyFGUBEKCWBCCEIB-NDKBUZNXSA-N
XLogP4.07
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid?
The IUPAC name of (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid (CID 11756156) is (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid.
What is the SMILES notation for (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid?
The canonical SMILES for (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid is C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132.
What is the InChIKey of (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid?
The InChIKey is FGUBEKCWBCCEIB-NDKBUZNXSA-N. The full InChI is InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h10,13,16,18-19,23-24,34H,8-9,11-12,14H2,1-7H3,(H,35,36)/b15-10+/t16?,18-,19+,23+,24-,27+,28+,29-,30+/m1/s1.
What are the key properties of (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid?
(E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid has a molecular weight of 512.64 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(1R,3R,5R,10S,14R,15R,17S,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl]-2-methyl-4-oxohept-5-enoic acid is sourced from PubChem (CID 11756156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).