(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione

C31H46O10 — CID 162955484

IUPAC(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
SMILESCC[C@]12/C=C/C(C)=C/[C@@](C)(O)CC[C@@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H]3OC(=CC3=O)CC(=O)O[C@@H](C1)[C@H](C)C(=O)O2
InChIInChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9+,17-15+/t18-,19+,20+,23-,24+,26-,27+,28-,30+,31+/m1/s1
InChIKeyVCPZJAICYPAPCG-CLMSKAAWSA-N
MW578.70 g/mol
LogP2.93
Rot. Bonds2

About (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione

(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione (PubChem CID 162955484) has the molecular formula C31H46O10 and a molecular weight of 578.70 g/mol. Its IUPAC name is (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione.

Molecular Properties

Compound Name(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
PubChem CID162955484
Molecular FormulaC31H46O10
Molecular Weight578.70 g/mol
Exact Mass578.31
IUPAC Name(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione
SMILESCC[C@]12/C=C/C(C)=C/[C@@](C)(O)CC[C@@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H]3OC(=CC3=O)CC(=O)O[C@@H](C1)[C@H](C)C(=O)O2
InChIInChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9+,17-15+/t18-,19+,20+,23-,24+,26-,27+,28-,30+,31+/m1/s1
InChIKeyVCPZJAICYPAPCG-CLMSKAAWSA-N
XLogP2.93
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
The IUPAC name of (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione (CID 162955484) is (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione.
What is the SMILES notation for (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
The canonical SMILES for (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione is CC[C@]12/C=C/C(C)=C/[C@@](C)(O)CC[C@@H](OC)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H]3OC(=CC3=O)CC(=O)O[C@@H](C1)[C@H](C)C(=O)O2.
What is the InChIKey of (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
The InChIKey is VCPZJAICYPAPCG-CLMSKAAWSA-N. The full InChI is InChI=1S/C31H46O10/c1-8-31-12-9-17(2)15-30(6,37)11-10-23(38-7)18(3)26(34)20(5)27(35)28-22(32)13-21(39-28)14-25(33)40-24(16-31)19(4)29(36)41-31/h9,12-13,15,18-20,23-24,26-28,34-35,37H,8,10-11,14,16H2,1-7H3/b12-9+,17-15+/t18-,19+,20+,23-,24+,26-,27+,28-,30+,31+/m1/s1.
What are the key properties of (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione?
(1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione has a molecular weight of 578.70 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10S,11S,12S,13R,16S,17E,19E,21R,24S)-21-ethyl-9,11,16-trihydroxy-13-methoxy-10,12,16,18,24-pentamethyl-2,22,26-trioxatricyclo[19.3.1.15,8]hexacosa-5,17,19-triene-3,7,23-trione is sourced from PubChem (CID 162955484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).