(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C22H39N3O6 — CID 59106540

IUPAC(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CCCN=[N+]=[N-])OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C22H39N3O6/c1-11-10-12(2)19(27)15(5)21(29)16(6)22(30)31-17(8-7-9-24-25-23)13(3)20(28)14(4)18(11)26/h11-17,19-21,27-29H,7-10H2,1-6H3/t11-,12+,13+,14+,15-,16-,17-,19+,20+,21+/m1/s1
InChIKeyVXGNGIRPGROPDP-JKNGSDSYSA-N
MW441.57 g/mol
LogP2.86
Rot. Bonds4

About (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 59106540) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID59106540
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Name(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CCCN=[N+]=[N-])OC(=O)[C@H](C)[C@H]1O
InChIInChI=1S/C22H39N3O6/c1-11-10-12(2)19(27)15(5)21(29)16(6)22(30)31-17(8-7-9-24-25-23)13(3)20(28)14(4)18(11)26/h11-17,19-21,27-29H,7-10H2,1-6H3/t11-,12+,13+,14+,15-,16-,17-,19+,20+,21+/m1/s1
InChIKeyVXGNGIRPGROPDP-JKNGSDSYSA-N
XLogP2.86
TPSA152.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

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(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
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(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 59106540) is (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is C[C@@H]1[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](CCCN=[N+]=[N-])OC(=O)[C@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is VXGNGIRPGROPDP-JKNGSDSYSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-11-10-12(2)19(27)15(5)21(29)16(6)22(30)31-17(8-7-9-24-25-23)13(3)20(28)14(4)18(11)26/h11-17,19-21,27-29H,7-10H2,1-6H3/t11-,12+,13+,14+,15-,16-,17-,19+,20+,21+/m1/s1.
What are the key properties of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 441.57 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59106540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).