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

C23H39NO6 — CID 89361513

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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\N)[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/C23H39NO6/c1-13-8-7-9-23(6)18(30-23)10-16(14(2)12-24)29-19(26)11-17(25)22(4,5)21(28)15(3)20(13)27/h12-13,15-18,20,25,27H,7-11,24H2,1-6H3/b14-12+/t13-,15+,16-,17-,18-,20-,23+/m0/s1
InChIKeyGVPHCKWIBWLVPB-JAQFTHSQSA-N
MW425.57 g/mol
LogP2.47
Rot. Bonds1

About (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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)-1-aminoprop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 89361513) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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)-1-aminoprop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID89361513
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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\N)[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/C23H39NO6/c1-13-8-7-9-23(6)18(30-23)10-16(14(2)12-24)29-19(26)11-17(25)22(4,5)21(28)15(3)20(13)27/h12-13,15-18,20,25,27H,7-11,24H2,1-6H3/b14-12+/t13-,15+,16-,17-,18-,20-,23+/m0/s1
InChIKeyGVPHCKWIBWLVPB-JAQFTHSQSA-N
XLogP2.47
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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)-1-aminoprop-1-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)-1-aminoprop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 89361513) is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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)-1-aminoprop-1-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)-1-aminoprop-1-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\N)[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)-1-aminoprop-1-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 GVPHCKWIBWLVPB-JAQFTHSQSA-N. The full InChI is InChI=1S/C23H39NO6/c1-13-8-7-9-23(6)18(30-23)10-16(14(2)12-24)29-19(26)11-17(25)22(4,5)21(28)15(3)20(13)27/h12-13,15-18,20,25,27H,7-11,24H2,1-6H3/b14-12+/t13-,15+,16-,17-,18-,20-,23+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-aminoprop-1-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)-1-aminoprop-1-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 425.57 g/mol, XLogP of 2.47, 1 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)-1-aminoprop-1-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 89361513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).