(1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane

C30H52N2O5S — CID 142831695

About (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane

(1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane (PubChem CID 142831695) has the molecular formula C30H52N2O5S and a molecular weight of 552.82 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane
• PubChem CID: 142831695
• Molecular Formula: C30H52N2O5S
• Molecular Weight: 552.82 g/mol
• Exact Mass: 552.36
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane
• SMILES: C/C(=C\C(=C\S)\N=C\CN)[C@@H]1C[C@@H]2C[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.CCC
• InChI: InChI=1S/C27H44N2O5S.C3H8/c1-16-7-6-8-19-12-20(19)13-22(17(2)11-21(15-35)29-10-9-28)34-24(31)14-23(30)27(4,5)26(33)18(3)25(16)32;1-3-2/h10-11,15-16,18-20,22-23,25,30,32,35H,6-9,12-14,28H2,1-5H3;3H2,1-2H3/b17-11+,21-15-,29-10+;/t16-,18+,19-,20-,22-,23-,25-;/m0./s1
• InChIKey: VYBXLHYEWCODMB-ZZFWZWOXSA-N
• XLogP: 5.25
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.82
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane (CID 142831695) is (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane.

What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane?

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane is C/C(=C\C(=C\S)\N=C\CN)[C@@H]1C[C@@H]2C[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.CCC.

What is the InChIKey of (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane?

The InChIKey is VYBXLHYEWCODMB-ZZFWZWOXSA-N. The full InChI is InChI=1S/C27H44N2O5S.C3H8/c1-16-7-6-8-19-12-20(19)13-22(17(2)11-21(15-35)29-10-9-28)34-24(31)14-23(30)27(4,5)26(33)18(3)25(16)32;1-3-2/h10-11,15-16,18-20,22-23,25,30,32,35H,6-9,12-14,28H2,1-5H3;3H2,1-2H3/b17-11+,21-15-,29-10+;/t16-,18+,19-,20-,22-,23-,25-;/m0./s1.

What are the key properties of (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane?

(1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane has a molecular weight of 552.82 g/mol, XLogP of 5.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16S)-3-[(2E,4Z)-4-(2-aminoethylideneamino)-5-sulfanylpenta-2,4-dien-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;propane is sourced from PubChem (CID 142831695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).