(3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde

C33H49NO12 — CID 89169094

IUPAC(3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde
SMILESCC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)C(O)[C@H](N)[C@@H]2O)CC2OC(O)(C[C@@H](O)CC(O)C/C=C/C(=O)O1)C[C@H](O)C2C=O
InChIInChI=1S/C33H49NO12/c1-20-11-8-6-4-3-5-7-9-13-24(45-32-31(41)29(34)30(40)21(2)44-32)16-27-25(19-35)26(38)18-33(42,46-27)17-23(37)15-22(36)12-10-14-28(39)43-20/h3-10,13-14,19-27,29-32,36-38,40-42H,11-12,15-18,34H2,1-2H3/b4-3+,7-5+,8-6+,13-9+,14-10+/t20?,21-,22?,23+,24?,25?,26+,27?,29+,30?,31+,32+,33?/m1/s1
InChIKeyFVRNXPARLMXRPM-BTGOSLNMSA-N
MW651.75 g/mol
LogP0.22
Rot. Bonds3

About (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde

(3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde (PubChem CID 89169094) has the molecular formula C33H49NO12 and a molecular weight of 651.75 g/mol. Its IUPAC name is (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde.

Molecular Properties

Compound Name(3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde
PubChem CID89169094
Molecular FormulaC33H49NO12
Molecular Weight651.75 g/mol
Exact Mass651.33
IUPAC Name(3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde
SMILESCC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)C(O)[C@H](N)[C@@H]2O)CC2OC(O)(C[C@@H](O)CC(O)C/C=C/C(=O)O1)C[C@H](O)C2C=O
InChIInChI=1S/C33H49NO12/c1-20-11-8-6-4-3-5-7-9-13-24(45-32-31(41)29(34)30(40)21(2)44-32)16-27-25(19-35)26(38)18-33(42,46-27)17-23(37)15-22(36)12-10-14-28(39)43-20/h3-10,13-14,19-27,29-32,36-38,40-42H,11-12,15-18,34H2,1-2H3/b4-3+,7-5+,8-6+,13-9+,14-10+/t20?,21-,22?,23+,24?,25?,26+,27?,29+,30?,31+,32+,33?/m1/s1
InChIKeyFVRNXPARLMXRPM-BTGOSLNMSA-N
XLogP0.22
TPSA218.46 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 50.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde?
The IUPAC name of (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde (CID 89169094) is (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde.
What is the SMILES notation for (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde?
The canonical SMILES for (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde is CC1C/C=C/C=C/C=C/C=C/C(O[C@@H]2O[C@H](C)C(O)[C@H](N)[C@@H]2O)CC2OC(O)(C[C@@H](O)CC(O)C/C=C/C(=O)O1)C[C@H](O)C2C=O.
What is the InChIKey of (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde?
The InChIKey is FVRNXPARLMXRPM-BTGOSLNMSA-N. The full InChI is InChI=1S/C33H49NO12/c1-20-11-8-6-4-3-5-7-9-13-24(45-32-31(41)29(34)30(40)21(2)44-32)16-27-25(19-35)26(38)18-33(42,46-27)17-23(37)15-22(36)12-10-14-28(39)43-20/h3-10,13-14,19-27,29-32,36-38,40-42H,11-12,15-18,34H2,1-2H3/b4-3+,7-5+,8-6+,13-9+,14-10+/t20?,21-,22?,23+,24?,25?,26+,27?,29+,30?,31+,32+,33?/m1/s1.
What are the key properties of (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde?
(3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde has a molecular weight of 651.75 g/mol, XLogP of 0.22, 3 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7E,13E,15E,17E,19E,25S)-21-[(2R,3S,4S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carbaldehyde is sourced from PubChem (CID 89169094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).