(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C30H49NO5S — CID 143304158

IUPAC(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=C(C)S/C=C(C)/C=C(\C)[C@@H]1CC2[C@H](O)[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C30H49NO5S/c1-17(2)37-16-18(3)13-20(5)23-14-22-28(36)30(22,9)12-10-11-19(4)26(34)21(6)27(35)29(7,8)24(32)15-25(33)31-23/h13,16,19,21-24,26,28,32,34,36H,1,10-12,14-15H2,2-9H3,(H,31,33)/b18-16+,20-13+/t19-,21+,22?,23-,24-,26-,28-,30+/m0/s1
InChIKeyDETOROPNJSBUNL-UYHXCAKVSA-N
MW535.79 g/mol
LogP5.14
Rot. Bonds4

About (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 143304158) has the molecular formula C30H49NO5S and a molecular weight of 535.79 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID143304158
Molecular FormulaC30H49NO5S
Molecular Weight535.79 g/mol
Exact Mass535.33
IUPAC Name(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=C(C)S/C=C(C)/C=C(\C)[C@@H]1CC2[C@H](O)[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C30H49NO5S/c1-17(2)37-16-18(3)13-20(5)23-14-22-28(36)30(22,9)12-10-11-19(4)26(34)21(6)27(35)29(7,8)24(32)15-25(33)31-23/h13,16,19,21-24,26,28,32,34,36H,1,10-12,14-15H2,2-9H3,(H,31,33)/b18-16+,20-13+/t19-,21+,22?,23-,24-,26-,28-,30+/m0/s1
InChIKeyDETOROPNJSBUNL-UYHXCAKVSA-N
XLogP5.14
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.79
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 143304158) is (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C=C(C)S/C=C(C)/C=C(\C)[C@@H]1CC2[C@H](O)[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.
What is the InChIKey of (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is DETOROPNJSBUNL-UYHXCAKVSA-N. The full InChI is InChI=1S/C30H49NO5S/c1-17(2)37-16-18(3)13-20(5)23-14-22-28(36)30(22,9)12-10-11-19(4)26(34)21(6)27(35)29(7,8)24(32)15-25(33)31-23/h13,16,19,21-24,26,28,32,34,36H,1,10-12,14-15H2,2-9H3,(H,31,33)/b18-16+,20-13+/t19-,21+,22?,23-,24-,26-,28-,30+/m0/s1.
What are the key properties of (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 535.79 g/mol, XLogP of 5.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 143304158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).