(2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol

C30H52N2O2 — CID 6443693

IUPAC(2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
SMILESC[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C/C=C\CCCCCC[C@H](O)[C@@H](C)N
InChIInChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6+,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m1/s1
InChIKeyCXFKWMQQNSTRAS-OGMHTJTFSA-N
MW472.76 g/mol
LogP6.42
Rot. Bonds21

About (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol

(2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol (PubChem CID 6443693) has the molecular formula C30H52N2O2 and a molecular weight of 472.76 g/mol. Its IUPAC name is (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol.

Molecular Properties

Compound Name(2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
PubChem CID6443693
Molecular FormulaC30H52N2O2
Molecular Weight472.76 g/mol
Exact Mass472.40
IUPAC Name(2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
SMILESC[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C/C=C\CCCCCC[C@H](O)[C@@H](C)N
InChIInChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6+,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m1/s1
InChIKeyCXFKWMQQNSTRAS-OGMHTJTFSA-N
XLogP6.42
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol?
The IUPAC name of (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol (CID 6443693) is (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol.
What is the SMILES notation for (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol?
The canonical SMILES for (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol is C[C@@H](N)[C@@H](O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C/C=C\CCCCCC[C@H](O)[C@@H](C)N.
What is the InChIKey of (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol?
The InChIKey is CXFKWMQQNSTRAS-OGMHTJTFSA-N. The full InChI is InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6+,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m1/s1.
What are the key properties of (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol?
(2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol has a molecular weight of 472.76 g/mol, XLogP of 6.42, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5Z,8Z,11Z,14Z,17E,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol is sourced from PubChem (CID 6443693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).