(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

C29H34O11 — CID 46182906

IUPAC(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
SMILESCC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@@H]6[C@H]7OC(=O)[C@](C)(O)[C@H]7O[C@@](O2)(C(=O)C4=CC[C@@H]13)[C@@H]65
InChIInChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1
InChIKeyZZPMADXAHXHKCG-YDNGANRXSA-N
MW558.58 g/mol
LogP0.66
Rot. Bonds

About (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone (PubChem CID 46182906) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone.

Molecular Properties

Compound Name(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
PubChem CID46182906
Molecular FormulaC29H34O11
Molecular Weight558.58 g/mol
Exact Mass558.21
IUPAC Name(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
SMILESCC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@@H]6[C@H]7OC(=O)[C@](C)(O)[C@H]7O[C@@](O2)(C(=O)C4=CC[C@@H]13)[C@@H]65
InChIInChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1
InChIKeyZZPMADXAHXHKCG-YDNGANRXSA-N
XLogP0.66
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
The IUPAC name of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone (CID 46182906) is (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone.
What is the SMILES notation for (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
The canonical SMILES for (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone is CC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]24CC[C@]5(C)C(=O)[C@](C)(O)[C@@H]6[C@H]7OC(=O)[C@](C)(O)[C@H]7O[C@@](O2)(C(=O)C4=CC[C@@H]13)[C@@H]65.
What is the InChIKey of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
The InChIKey is ZZPMADXAHXHKCG-YDNGANRXSA-N. The full InChI is InChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1.
What are the key properties of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone?
(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone has a molecular weight of 558.58 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone is sourced from PubChem (CID 46182906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).