(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone

C32H38O15 — CID 139266818

IUPAC(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
SMILESC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)OC[C@@H](O)CC(=O)O[C@@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIInChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16+,17+,18-,23+/m1/s1
InChIKeyUQFKAQNXJTZJAU-ADHONKBBSA-N
MW662.64 g/mol
LogP2.34
Rot. Bonds

About (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone

(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone (PubChem CID 139266818) has the molecular formula C32H38O15 and a molecular weight of 662.64 g/mol. Its IUPAC name is (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone.

Molecular Properties

Compound Name(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
PubChem CID139266818
Molecular FormulaC32H38O15
Molecular Weight662.64 g/mol
Exact Mass662.22
IUPAC Name(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
SMILESC[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)OC[C@@H](O)CC(=O)O[C@@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1
InChIInChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16+,17+,18-,23+/m1/s1
InChIKeyUQFKAQNXJTZJAU-ADHONKBBSA-N
XLogP2.34
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone?
The IUPAC name of (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone (CID 139266818) is (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone.
What is the SMILES notation for (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone?
The canonical SMILES for (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone is C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)OC[C@@H](O)CC(=O)O[C@@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1.
What is the InChIKey of (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone?
The InChIKey is UQFKAQNXJTZJAU-ADHONKBBSA-N. The full InChI is InChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16+,17+,18-,23+/m1/s1.
What are the key properties of (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone?
(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone has a molecular weight of 662.64 g/mol, XLogP of 2.34, 0 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone is sourced from PubChem (CID 139266818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).