(1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone

C28H34O11 — CID 46238846

IUPAC(1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
SMILESC[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(O)[C@@H]6CC[C@@]3(O)C(=O)[C@@]3(O[C@]5(C[C@H](C)C(=O)O5)[C@@H]1[C@H]32)O4
InChIInChI=1S/C28H34O11/c1-12-10-27(37-20(12)31)17-13(2)19(30)22(3)7-8-24-11-25-14(23(4,33)35-15(25)9-16(29)36-25)5-6-26(24,34)21(32)28(38-24,39-27)18(17)22/h12-15,17-18,33-34H,5-11H2,1-4H3/t12-,13-,14-,15+,17-,18-,22-,23+,24-,25+,26+,27+,28+/m0/s1
InChIKeyYZJPABAEUPTLRS-WPKZLKTJSA-N
MW546.57 g/mol
LogP0.91
Rot. Bonds

About (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone

(1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone (PubChem CID 46238846) has the molecular formula C28H34O11 and a molecular weight of 546.57 g/mol. Its IUPAC name is (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone.

Molecular Properties

Compound Name(1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
PubChem CID46238846
Molecular FormulaC28H34O11
Molecular Weight546.57 g/mol
Exact Mass546.21
IUPAC Name(1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
SMILESC[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(O)[C@@H]6CC[C@@]3(O)C(=O)[C@@]3(O[C@]5(C[C@H](C)C(=O)O5)[C@@H]1[C@H]32)O4
InChIInChI=1S/C28H34O11/c1-12-10-27(37-20(12)31)17-13(2)19(30)22(3)7-8-24-11-25-14(23(4,33)35-15(25)9-16(29)36-25)5-6-26(24,34)21(32)28(38-24,39-27)18(17)22/h12-15,17-18,33-34H,5-11H2,1-4H3/t12-,13-,14-,15+,17-,18-,22-,23+,24-,25+,26+,27+,28+/m0/s1
InChIKeyYZJPABAEUPTLRS-WPKZLKTJSA-N
XLogP0.91
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone with MolForge

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Related Compounds

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CID 25147099
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CID 75166540
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CID 73068287
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CID 171337468
(1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21R,22R,23R,25R,29S)-14,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,19,24,26-tetrone
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone?
The IUPAC name of (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone (CID 46238846) is (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone.
What is the SMILES notation for (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone?
The canonical SMILES for (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone is C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(O)[C@@H]6CC[C@@]3(O)C(=O)[C@@]3(O[C@]5(C[C@H](C)C(=O)O5)[C@@H]1[C@H]32)O4.
What is the InChIKey of (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone?
The InChIKey is YZJPABAEUPTLRS-WPKZLKTJSA-N. The full InChI is InChI=1S/C28H34O11/c1-12-10-27(37-20(12)31)17-13(2)19(30)22(3)7-8-24-11-25-14(23(4,33)35-15(25)9-16(29)36-25)5-6-26(24,34)21(32)28(38-24,39-27)18(17)22/h12-15,17-18,33-34H,5-11H2,1-4H3/t12-,13-,14-,15+,17-,18-,22-,23+,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone?
(1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone has a molecular weight of 546.57 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'S,7R,9R,10R,13S,15R,17S,18S,19S,21S,25S)-9,13-dihydroxy-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone is sourced from PubChem (CID 46238846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).