(1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one

C33H52O11 — CID 102142433

IUPAC(1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one
SMILESCO[C@H]1[C@H](O[C@@H]2C[C@@H]3C/C=C/C(=O)O[C@H](CO)C[C@H](O)[C@@H]4C[C@H](C)[C@H](C/C=C/C=C/[C@H](C)C[C@H](C2)O3)O4)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5+,9-6+,12-8+/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,30-,31+,32+,33-/m0/s1
InChIKeyBJSSJVCQCFTQDJ-UAMHYCFCSA-N
MW624.77 g/mol
LogP2.34
Rot. Bonds4

About (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one

(1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one (PubChem CID 102142433) has the molecular formula C33H52O11 and a molecular weight of 624.77 g/mol. Its IUPAC name is (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one.

Molecular Properties

Compound Name(1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one
PubChem CID102142433
Molecular FormulaC33H52O11
Molecular Weight624.77 g/mol
Exact Mass624.35
IUPAC Name(1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one
SMILESCO[C@H]1[C@H](O[C@@H]2C[C@@H]3C/C=C/C(=O)O[C@H](CO)C[C@H](O)[C@@H]4C[C@H](C)[C@H](C/C=C/C=C/[C@H](C)C[C@H](C2)O3)O4)O[C@@H](C)[C@H](O)[C@H]1O
InChIInChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5+,9-6+,12-8+/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,30-,31+,32+,33-/m0/s1
InChIKeyBJSSJVCQCFTQDJ-UAMHYCFCSA-N
XLogP2.34
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one?
The IUPAC name of (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one (CID 102142433) is (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one.
What is the SMILES notation for (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one?
The canonical SMILES for (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one is CO[C@H]1[C@H](O[C@@H]2C[C@@H]3C/C=C/C(=O)O[C@H](CO)C[C@H](O)[C@@H]4C[C@H](C)[C@H](C/C=C/C=C/[C@H](C)C[C@H](C2)O3)O4)O[C@@H](C)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one?
The InChIKey is BJSSJVCQCFTQDJ-UAMHYCFCSA-N. The full InChI is InChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5+,9-6+,12-8+/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,30-,31+,32+,33-/m0/s1.
What are the key properties of (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one?
(1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one has a molecular weight of 624.77 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,6Z,9S,10S,12S,13S,15S,18E,21S,23R)-23-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,6,18-trien-17-one is sourced from PubChem (CID 102142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).