(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C24H41NO6 — CID 58542633

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\CN)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C24H41NO6/c1-14(9-11-25)17-12-19-24(6,31-19)10-7-8-15(2)21(28)16(3)22(29)23(4,5)18(26)13-20(27)30-17/h9,15-19,21,26,28H,7-8,10-13,25H2,1-6H3/b14-9+/t15-,16+,17-,18-,19-,21-,24+/m0/s1
InChIKeyGVASAPRUGYUGRS-JHDGAHBMSA-N
MW439.59 g/mol
LogP2.51
Rot. Bonds2

About (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 58542633) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID58542633
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\CN)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C24H41NO6/c1-14(9-11-25)17-12-19-24(6,31-19)10-7-8-15(2)21(28)16(3)22(29)23(4,5)18(26)13-20(27)30-17/h9,15-19,21,26,28H,7-8,10-13,25H2,1-6H3/b14-9+/t15-,16+,17-,18-,19-,21-,24+/m0/s1
InChIKeyGVASAPRUGYUGRS-JHDGAHBMSA-N
XLogP2.51
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 58542633) is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\CN)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is GVASAPRUGYUGRS-JHDGAHBMSA-N. The full InChI is InChI=1S/C24H41NO6/c1-14(9-11-25)17-12-19-24(6,31-19)10-7-8-15(2)21(28)16(3)22(29)23(4,5)18(26)13-20(27)30-17/h9,15-19,21,26,28H,7-8,10-13,25H2,1-6H3/b14-9+/t15-,16+,17-,18-,19-,21-,24+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 439.59 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-4-aminobut-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 58542633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).