(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C26H41NO6S — CID 163588315

IUPAC(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCc1nc([C@H](O)C(C)[C@@H]2C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H41NO6S/c1-15-11-9-7-8-10-12-20(16(2)24(31)19-14-34-18(4)27-19)33-22(29)13-21(28)26(5,6)25(32)17(3)23(15)30/h8,10,14-17,20-21,23-24,28,30-31H,7,9,11-13H2,1-6H3/b10-8-/t15-,16?,17+,20-,21-,23-,24+/m0/s1
InChIKeyGNJNQSFXYCWQNN-AUUQDSSBSA-N
MW495.68 g/mol
LogP4.14
Rot. Bonds3

About (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 163588315) has the molecular formula C26H41NO6S and a molecular weight of 495.68 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID163588315
Molecular FormulaC26H41NO6S
Molecular Weight495.68 g/mol
Exact Mass495.27
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCc1nc([C@H](O)C(C)[C@@H]2C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H41NO6S/c1-15-11-9-7-8-10-12-20(16(2)24(31)19-14-34-18(4)27-19)33-22(29)13-21(28)26(5,6)25(32)17(3)23(15)30/h8,10,14-17,20-21,23-24,28,30-31H,7,9,11-13H2,1-6H3/b10-8-/t15-,16?,17+,20-,21-,23-,24+/m0/s1
InChIKeyGNJNQSFXYCWQNN-AUUQDSSBSA-N
XLogP4.14
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.68
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,13R,14R)-4,8,13-trihydroxy-14-[2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tetramethyl-oxacyclotetradecane-2,6-dione
CID 44333679
(4S,7R,8S,9S,13R,14R)-4,8,13-trihydroxy-14-[2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)butyl]-5,5,7,9-tetramethyl-oxacyclotetradecane-2,6-dione
CID 44333707
(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 71001621
Desoxyepothilone F
CID 9892464
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10128595
(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
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(2-methyl-1,3-thiazol-4-yl)cyclopropyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10301007
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-thiazol-4-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 10718437
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11071050
(4S,7R,8S,9S,10E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 11225620
(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
(4S,7R,8S,9S,10E,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-10,13-diene-2,6-dione
CID 11454943

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 163588315) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is Cc1nc([C@H](O)C(C)[C@@H]2C/C=C\CCC[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 (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is GNJNQSFXYCWQNN-AUUQDSSBSA-N. The full InChI is InChI=1S/C26H41NO6S/c1-15-11-9-7-8-10-12-20(16(2)24(31)19-14-34-18(4)27-19)33-22(29)13-21(28)26(5,6)25(32)17(3)23(15)30/h8,10,14-17,20-21,23-24,28,30-31H,7,9,11-13H2,1-6H3/b10-8-/t15-,16?,17+,20-,21-,23-,24+/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 495.68 g/mol, XLogP of 4.14, 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,13Z,16S)-4,8-dihydroxy-16-[(1R)-1-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 163588315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).