7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C27H41NO6S2 — CID 91424018

IUPAC7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCSc1nc(C=C(C)C23CCOC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)O3)cs1
InChIInChI=1S/C27H41NO6S2/c1-16-9-8-10-26(6)27(34-26,17(2)13-19-15-36-24(28-19)35-7)11-12-33-21(30)14-20(29)25(4,5)23(32)18(3)22(16)31/h13,15-16,18,20,22,29,31H,8-12,14H2,1-7H3
InChIKeyPQSWTOGKEGRZID-UHFFFAOYSA-N
MW539.76 g/mol
LogP4.89
Rot. Bonds3

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

7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91424018) has the molecular formula C27H41NO6S2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID91424018
Molecular FormulaC27H41NO6S2
Molecular Weight539.76 g/mol
Exact Mass539.24
IUPAC Name7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCSc1nc(C=C(C)C23CCOC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)O3)cs1
InChIInChI=1S/C27H41NO6S2/c1-16-9-8-10-26(6)27(34-26,17(2)13-19-15-36-24(28-19)35-7)11-12-33-21(30)14-20(29)25(4,5)23(32)18(3)22(16)31/h13,15-16,18,20,22,29,31H,8-12,14H2,1-7H3
InChIKeyPQSWTOGKEGRZID-UHFFFAOYSA-N
XLogP4.89
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 91424018) is 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-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 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CSc1nc(C=C(C)C23CCOC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)O3)cs1.
What is the InChIKey of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is PQSWTOGKEGRZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO6S2/c1-16-9-8-10-26(6)27(34-26,17(2)13-19-15-36-24(28-19)35-7)11-12-33-21(30)14-20(29)25(4,5)23(32)18(3)22(16)31/h13,15-16,18,20,22,29,31H,8-12,14H2,1-7H3.
What are the key properties of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-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 539.76 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-1-[1-(2-methylsulfanyl-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 91424018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).