(1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

C27H41NO6S — CID 11432164

IUPAC(1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
SMILESCc1nc(CC(C)[C@@H]2C[C@@H]3O[C@]3(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h8-9,14-17,20-22,24,29,31H,10-13H2,1-7H3/b9-8+/t15-,16?,17+,20-,21-,22-,24-,27+/m0/s1
InChIKeyDERPAXIKRBGZIG-MNUKWFNISA-N
MW507.69 g/mol
LogP4.03
Rot. Bonds3

About (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

(1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (PubChem CID 11432164) has the molecular formula C27H41NO6S and a molecular weight of 507.69 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
PubChem CID11432164
Molecular FormulaC27H41NO6S
Molecular Weight507.69 g/mol
Exact Mass507.27
IUPAC Name(1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
SMILESCc1nc(CC(C)[C@@H]2C[C@@H]3O[C@]3(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h8-9,14-17,20-22,24,29,31H,10-13H2,1-7H3/b9-8+/t15-,16?,17+,20-,21-,22-,24-,27+/m0/s1
InChIKeyDERPAXIKRBGZIG-MNUKWFNISA-N
XLogP4.03
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (CID 11432164) is (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is Cc1nc(CC(C)[C@@H]2C[C@@H]3O[C@]3(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The InChIKey is DERPAXIKRBGZIG-MNUKWFNISA-N. The full InChI is InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h8-9,14-17,20-22,24,29,31H,10-13H2,1-7H3/b9-8+/t15-,16?,17+,20-,21-,22-,24-,27+/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
(1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione has a molecular weight of 507.69 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,13E,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is sourced from PubChem (CID 11432164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).