(1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C31H49NO6S — CID 170674469

IUPAC(1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(C)n1)[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](OC(C)(C)C)CC(=O)O1
InChIInChI=1S/C31H49NO6S/c1-18-12-11-13-31(10)25(38-31)15-23(19(2)14-22-17-39-21(4)32-22)36-26(33)16-24(37-29(5,6)7)30(8,9)28(35)20(3)27(18)34/h14,17-18,20,23-25,27,34H,11-13,15-16H2,1-10H3/b19-14+/t18-,20+,23+,24+,25+,27-,31-/m1/s1
InChIKeyOUEQTNQANZEOBC-CQJPDYAZSA-N
MW563.80 g/mol
LogP6.30
Rot. Bonds3

About (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 170674469) has the molecular formula C31H49NO6S and a molecular weight of 563.80 g/mol. Its IUPAC name is (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID170674469
Molecular FormulaC31H49NO6S
Molecular Weight563.80 g/mol
Exact Mass563.33
IUPAC Name(1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(C)n1)[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](OC(C)(C)C)CC(=O)O1
InChIInChI=1S/C31H49NO6S/c1-18-12-11-13-31(10)25(38-31)15-23(19(2)14-22-17-39-21(4)32-22)36-26(33)16-24(37-29(5,6)7)30(8,9)28(35)20(3)27(18)34/h14,17-18,20,23-25,27,34H,11-13,15-16H2,1-10H3/b19-14+/t18-,20+,23+,24+,25+,27-,31-/m1/s1
InChIKeyOUEQTNQANZEOBC-CQJPDYAZSA-N
XLogP6.30
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 170674469) is (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)[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](OC(C)(C)C)CC(=O)O1.
What is the InChIKey of (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is OUEQTNQANZEOBC-CQJPDYAZSA-N. The full InChI is InChI=1S/C31H49NO6S/c1-18-12-11-13-31(10)25(38-31)15-23(19(2)14-22-17-39-21(4)32-22)36-26(33)16-24(37-29(5,6)7)30(8,9)28(35)20(3)27(18)34/h14,17-18,20,23-25,27,34H,11-13,15-16H2,1-10H3/b19-14+/t18-,20+,23+,24+,25+,27-,31-/m1/s1.
What are the key properties of (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 563.80 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10S,11R,12R,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-7-[(2-methylpropan-2-yl)oxy]-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 170674469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).