(1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one

C25H32O8 — CID 38363249

IUPAC(1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](O)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C
InChIInChI=1S/C25H32O8/c1-12-14-11-30-20(27)17(14)19(29-6)13-9-15-22(4)7-8-24(28)32-21(2,3)25(22,33-24)16(26)10-23(15,5)31-18(12)13/h15-16,26,28H,7-11H2,1-6H3/t15-,16+,22-,23-,24+,25-/m0/s1
InChIKeyZFKOTULZHLMUJE-IQCCEQSUSA-N
MW460.52 g/mol
LogP2.76
Rot. Bonds1

About (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one

(1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one (PubChem CID 38363249) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one.

Molecular Properties

Compound Name(1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
PubChem CID38363249
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](O)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C
InChIInChI=1S/C25H32O8/c1-12-14-11-30-20(27)17(14)19(29-6)13-9-15-22(4)7-8-24(28)32-21(2,3)25(22,33-24)16(26)10-23(15,5)31-18(12)13/h15-16,26,28H,7-11H2,1-6H3/t15-,16+,22-,23-,24+,25-/m0/s1
InChIKeyZFKOTULZHLMUJE-IQCCEQSUSA-N
XLogP2.76
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one?
The IUPAC name of (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one (CID 38363249) is (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one.
What is the SMILES notation for (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one?
The canonical SMILES for (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one is COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@@]34O[C@@](O)(CC[C@@]3(C)[C@@H]1C2)OC4(C)C.
What is the InChIKey of (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one?
The InChIKey is ZFKOTULZHLMUJE-IQCCEQSUSA-N. The full InChI is InChI=1S/C25H32O8/c1-12-14-11-30-20(27)17(14)19(29-6)13-9-15-22(4)7-8-24(28)32-21(2,3)25(22,33-24)16(26)10-23(15,5)31-18(12)13/h15-16,26,28H,7-11H2,1-6H3/t15-,16+,22-,23-,24+,25-/m0/s1.
What are the key properties of (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one?
(1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one has a molecular weight of 460.52 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,16S,17S,20R)-2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one is sourced from PubChem (CID 38363249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).