(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

C27H39NO6S — CID 10300909

IUPAC(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\C[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
InChIInChI=1S/C27H39NO6S/c1-16-8-7-9-17(2)25(32)19(4)26(33)27(5,6)22(30)13-24(31)34-21(11-10-16)18(3)12-20-15-35-23(14-29)28-20/h7-8,10,12,15,17,19,21-22,25,29-30,32H,9,11,13-14H2,1-6H3/b8-7+,16-10+,18-12+/t17-,19+,21-,22-,25-/m0/s1
InChIKeySWNDWZDPIFXSQW-DBGAOSHGSA-N
MW505.68 g/mol
LogP4.23
Rot. Bonds3

About (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 10300909) has the molecular formula C27H39NO6S and a molecular weight of 505.68 g/mol. Its IUPAC name is (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
PubChem CID10300909
Molecular FormulaC27H39NO6S
Molecular Weight505.68 g/mol
Exact Mass505.25
IUPAC Name(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=C\C[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
InChIInChI=1S/C27H39NO6S/c1-16-8-7-9-17(2)25(32)19(4)26(33)27(5,6)22(30)13-24(31)34-21(11-10-16)18(3)12-20-15-35-23(14-29)28-20/h7-8,10,12,15,17,19,21-22,25,29-30,32H,9,11,13-14H2,1-6H3/b8-7+,16-10+,18-12+/t17-,19+,21-,22-,25-/m0/s1
InChIKeySWNDWZDPIFXSQW-DBGAOSHGSA-N
XLogP4.23
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 10300909) is (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is CC1=C\C[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1.
What is the InChIKey of (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is SWNDWZDPIFXSQW-DBGAOSHGSA-N. The full InChI is InChI=1S/C27H39NO6S/c1-16-8-7-9-17(2)25(32)19(4)26(33)27(5,6)22(30)13-24(31)34-21(11-10-16)18(3)12-20-15-35-23(14-29)28-20/h7-8,10,12,15,17,19,21-22,25,29-30,32H,9,11,13-14H2,1-6H3/b8-7+,16-10+,18-12+/t17-,19+,21-,22-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?
(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 505.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 10300909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).