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

C27H40N2O5S — CID 90769788

IUPAC(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=CC[C@@H](C(C)=Cc2csc(CO)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1
InChIInChI=1S/C27H40N2O5S/c1-16-8-7-9-17(2)25(33)19(4)26(34)27(5,6)22(31)13-23(32)29-21(11-10-16)18(3)12-20-15-35-24(14-30)28-20/h7-8,10,12,15,17,19,21-22,25,30-31,33H,9,11,13-14H2,1-6H3,(H,29,32)/t17-,19+,21-,22-,25-/m0/s1
InChIKeyQQJHVNNESWXDJT-MTMFQOGTSA-N
MW504.69 g/mol
LogP3.80
Rot. Bonds3

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

(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 90769788) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
PubChem CID90769788
Molecular FormulaC27H40N2O5S
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
SMILESCC1=CC[C@@H](C(C)=Cc2csc(CO)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1
InChIInChI=1S/C27H40N2O5S/c1-16-8-7-9-17(2)25(33)19(4)26(34)27(5,6)22(31)13-23(32)29-21(11-10-16)18(3)12-20-15-35-24(14-30)28-20/h7-8,10,12,15,17,19,21-22,25,30-31,33H,9,11,13-14H2,1-6H3,(H,29,32)/t17-,19+,21-,22-,25-/m0/s1
InChIKeyQQJHVNNESWXDJT-MTMFQOGTSA-N
XLogP3.80
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4S,7R,8S,9S,13Z)-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-azacyclohexadec-13-ene-2,6-dione
CID 58906213
[(4S,7R,8S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate
CID 59926290
[(4S,7R,8S,9S)-4-hydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,6-dioxo-1-azacyclohexadeca-11,13-dien-8-yl] 2,2,2-trichloroethyl carbonate
CID 91276723
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione;(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,14-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
CID 159774858
(4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 90707467
(4S,7R,8S,9S,16S)-4,8-dihydroxy-1,5,5,7,9,13-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 91385343
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-diazabicyclo[14.1.0]heptadecane-5,9-dione
CID 10300143
(8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
CID 59887818
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(Z)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118224
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 118141707
(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 66837244
(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 163423996

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione (CID 90769788) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is CC1=CC[C@@H](C(C)=Cc2csc(CO)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1.
What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
The InChIKey is QQJHVNNESWXDJT-MTMFQOGTSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-16-8-7-9-17(2)25(33)19(4)26(34)27(5,6)22(31)13-23(32)29-21(11-10-16)18(3)12-20-15-35-24(14-30)28-20/h7-8,10,12,15,17,19,21-22,25,30-31,33H,9,11,13-14H2,1-6H3,(H,29,32)/t17-,19+,21-,22-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione?
(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 504.69 g/mol, XLogP of 3.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 90769788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).