(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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

C29H34O10 — CID 11649593

IUPAC(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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
SMILESC[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6CC=C3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@H]32)O4
InChIInChI=1S/C29H34O10/c1-12-17-18-22(26(5,34)23(33)35-18)38-29-19(17)25(4,20(12)31)8-9-27(39-29)11-28-14(7-6-13(27)21(29)32)24(2,3)36-15(28)10-16(30)37-28/h6,12,14-15,17-19,22,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1
InChIKeyXDISQVVKDHLTOE-LGYFHCBISA-N
MW542.58 g/mol
LogP1.55
Rot. Bonds

About (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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,23S,25S,29S)-18-hydroxy-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 11649593) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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,23S,25S,29S)-18-hydroxy-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 CID11649593
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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
SMILESC[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6CC=C3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@H]32)O4
InChIInChI=1S/C29H34O10/c1-12-17-18-22(26(5,34)23(33)35-18)38-29-19(17)25(4,20(12)31)8-9-27(39-29)11-28-14(7-6-13(27)21(29)32)24(2,3)36-15(28)10-16(30)37-28/h6,12,14-15,17-19,22,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1
InChIKeyXDISQVVKDHLTOE-LGYFHCBISA-N
XLogP1.55
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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,23S,25S,29S)-18-hydroxy-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 11649593) is (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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,23S,25S,29S)-18-hydroxy-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,23S,25S,29S)-18-hydroxy-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 C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6CC=C3C(=O)[C@@]3(O[C@H]5[C@H](OC(=O)[C@]5(C)O)[C@@H]1[C@H]32)O4.
What is the InChIKey of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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 XDISQVVKDHLTOE-LGYFHCBISA-N. The full InChI is InChI=1S/C29H34O10/c1-12-17-18-22(26(5,34)23(33)35-18)38-29-19(17)25(4,20(12)31)8-9-27(39-29)11-28-14(7-6-13(27)21(29)32)24(2,3)36-15(28)10-16(30)37-28/h6,12,14-15,17-19,22,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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,23S,25S,29S)-18-hydroxy-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 542.58 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-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 11649593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).