(1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione

C33H54O12 — CID 10032097

IUPAC(1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione
SMILESC=C1C(O)CC(=O)C(C)/C=C(\C)C[C@@H](O)[C@]2(O)O[C@H](CC[C@H]2O)CC(O)CCC(O)C(CCCC)OC(=O)C(C)C(O)C2OC12
InChIInChI=1S/C33H54O12/c1-6-7-8-26-23(35)11-9-21(34)15-22-10-12-27(38)33(42,45-22)28(39)14-17(2)13-18(3)24(36)16-25(37)19(4)30-31(44-30)29(40)20(5)32(41)43-26/h13,18,20-23,25-31,34-35,37-40,42H,4,6-12,14-16H2,1-3,5H3/b17-13+/t18?,20?,21?,22-,23?,25?,26?,27-,28-,29?,30?,31?,33-/m1/s1
InChIKeyRGZICDGNHLJCDN-CRWBKOJESA-N
MW642.78 g/mol
LogP1.20
Rot. Bonds3

About (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione

(1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione (PubChem CID 10032097) has the molecular formula C33H54O12 and a molecular weight of 642.78 g/mol. Its IUPAC name is (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione.

Molecular Properties

Compound Name(1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione
PubChem CID10032097
Molecular FormulaC33H54O12
Molecular Weight642.78 g/mol
Exact Mass642.36
IUPAC Name(1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione
SMILESC=C1C(O)CC(=O)C(C)/C=C(\C)C[C@@H](O)[C@]2(O)O[C@H](CC[C@H]2O)CC(O)CCC(O)C(CCCC)OC(=O)C(C)C(O)C2OC12
InChIInChI=1S/C33H54O12/c1-6-7-8-26-23(35)11-9-21(34)15-22-10-12-27(38)33(42,45-22)28(39)14-17(2)13-18(3)24(36)16-25(37)19(4)30-31(44-30)29(40)20(5)32(41)43-26/h13,18,20-23,25-31,34-35,37-40,42H,4,6-12,14-16H2,1-3,5H3/b17-13+/t18?,20?,21?,22-,23?,25?,26?,27-,28-,29?,30?,31?,33-/m1/s1
InChIKeyRGZICDGNHLJCDN-CRWBKOJESA-N
XLogP1.20
TPSA206.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 51.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione?
The IUPAC name of (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione (CID 10032097) is (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione.
What is the SMILES notation for (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione?
The canonical SMILES for (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione is C=C1C(O)CC(=O)C(C)/C=C(\C)C[C@@H](O)[C@]2(O)O[C@H](CC[C@H]2O)CC(O)CCC(O)C(CCCC)OC(=O)C(C)C(O)C2OC12.
What is the InChIKey of (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione?
The InChIKey is RGZICDGNHLJCDN-CRWBKOJESA-N. The full InChI is InChI=1S/C33H54O12/c1-6-7-8-26-23(35)11-9-21(34)15-22-10-12-27(38)33(42,45-22)28(39)14-17(2)13-18(3)24(36)16-25(37)19(4)30-31(44-30)29(40)20(5)32(41)43-26/h13,18,20-23,25-31,34-35,37-40,42H,4,6-12,14-16H2,1-3,5H3/b17-13+/t18?,20?,21?,22-,23?,25?,26?,27-,28-,29?,30?,31?,33-/m1/s1.
What are the key properties of (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione?
(1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione has a molecular weight of 642.78 g/mol, XLogP of 1.20, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4E,24R,27R)-18-butyl-1,2,9,14,19,22,27-heptahydroxy-4,6,15-trimethyl-10-methylidene-12,17,28-trioxatricyclo[22.3.1.011,13]octacos-4-ene-7,16-dione is sourced from PubChem (CID 10032097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).