(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione

C36H42O9 — CID 134839099

IUPAC(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12CC(=O)OC1OC(C)(C)[C@@H]2CC=C4[C@@H]3OCc1ccccc1
InChIInChI=1S/C36H42O9/c1-18-24-26-25(19(2)30(39)42-26)43-36-27(24)33(5,28(18)38)13-14-35(45-36)17-34-15-23(37)41-31(34)44-32(3,4)22(34)12-11-21(35)29(36)40-16-20-9-7-6-8-10-20/h6-11,18-19,22,24-27,29,31H,12-17H2,1-5H3/t18-,19-,22-,24+,25+,26+,27-,29-,31?,33-,34-,35-,36-/m0/s1
InChIKeyUWFSYPFYMRSKJC-AQBRLEDTSA-N
MW618.72 g/mol
LogP4.65
Rot. Bonds3

About (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione

(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione (PubChem CID 134839099) has the molecular formula C36H42O9 and a molecular weight of 618.72 g/mol. Its IUPAC name is (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione.

Molecular Properties

Compound Name(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
PubChem CID134839099
Molecular FormulaC36H42O9
Molecular Weight618.72 g/mol
Exact Mass618.28
IUPAC Name(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12CC(=O)OC1OC(C)(C)[C@@H]2CC=C4[C@@H]3OCc1ccccc1
InChIInChI=1S/C36H42O9/c1-18-24-26-25(19(2)30(39)42-26)43-36-27(24)33(5,28(18)38)13-14-35(45-36)17-34-15-23(37)41-31(34)44-32(3,4)22(34)12-11-21(35)29(36)40-16-20-9-7-6-8-10-20/h6-11,18-19,22,24-27,29,31H,12-17H2,1-5H3/t18-,19-,22-,24+,25+,26+,27-,29-,31?,33-,34-,35-,36-/m0/s1
InChIKeyUWFSYPFYMRSKJC-AQBRLEDTSA-N
XLogP4.65
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.72
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione 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,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
The IUPAC name of (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione (CID 134839099) is (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione.
What is the SMILES notation for (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
The canonical SMILES for (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione is C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@@H](C)[C@H]2[C@H]15)C[C@]12CC(=O)OC1OC(C)(C)[C@@H]2CC=C4[C@@H]3OCc1ccccc1.
What is the InChIKey of (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
The InChIKey is UWFSYPFYMRSKJC-AQBRLEDTSA-N. The full InChI is InChI=1S/C36H42O9/c1-18-24-26-25(19(2)30(39)42-26)43-36-27(24)33(5,28(18)38)13-14-35(45-36)17-34-15-23(37)41-31(34)44-32(3,4)22(34)12-11-21(35)29(36)40-16-20-9-7-6-8-10-20/h6-11,18-19,22,24-27,29,31H,12-17H2,1-5H3/t18-,19-,22-,24+,25+,26+,27-,29-,31?,33-,34-,35-,36-/m0/s1.
What are the key properties of (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione?
(1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione has a molecular weight of 618.72 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,10R,14S,15S,17R,18S,21R,22S,23S,25S,29S)-9,9,18,23,25-pentamethyl-14-phenylmethoxy-6,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,19,24-trione is sourced from PubChem (CID 134839099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).