(1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione

C29H34O10 — CID 155553232

IUPAC(1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@@]56OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O
InChIInChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3,5,11-12,18-20,23-24,32H,4,6-10,13-15H2,1-2H3/b5-3-,17-12+/t18-,19-,20-,23+,24-,26-,27-,28+,29+/m1/s1
InChIKeyKVPUYIZGNYXVQF-GGWQXSLVSA-N
MW542.58 g/mol
LogP1.84
Rot. Bonds

About (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione

(1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione (PubChem CID 155553232) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione.

Molecular Properties

Compound Name(1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione
PubChem CID155553232
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@@]56OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O
InChIInChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3,5,11-12,18-20,23-24,32H,4,6-10,13-15H2,1-2H3/b5-3-,17-12+/t18-,19-,20-,23+,24-,26-,27-,28+,29+/m1/s1
InChIKeyKVPUYIZGNYXVQF-GGWQXSLVSA-N
XLogP1.84
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione?
The IUPAC name of (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione (CID 155553232) is (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione.
What is the SMILES notation for (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione?
The canonical SMILES for (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione is CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\CC[C@@]56OCC/C(=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5OC(=O)[C@@H]6O.
What is the InChIKey of (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione?
The InChIKey is KVPUYIZGNYXVQF-GGWQXSLVSA-N. The full InChI is InChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3,5,11-12,18-20,23-24,32H,4,6-10,13-15H2,1-2H3/b5-3-,17-12+/t18-,19-,20-,23+,24-,26-,27-,28+,29+/m1/s1.
What are the key properties of (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione?
(1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione has a molecular weight of 542.58 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8R,9S,10S,11R,13R,18R,22E,24R,27R)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-4,14,22-triene-10,2'-oxirane]-6,21,26-trione is sourced from PubChem (CID 155553232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).