(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

C27H42N2O5S — CID 58906213

IUPAC(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
SMILESC/C1=C/CC(/C(C)=C/c2csc(CO)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C27H42N2O5S/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/h10,12,15,17,19,21-22,25,30-31,33H,7-9,11,13-14H2,1-6H3,(H,29,32)/b16-10-,18-12+/t17-,19+,21?,22-,25-/m0/s1
InChIKeyANCRVOJZHVMMOG-OXZFXPLXSA-N
MW506.71 g/mol
LogP4.02
Rot. Bonds3

About (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

(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 (PubChem CID 58906213) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58906213
Molecular FormulaC27H42N2O5S
Molecular Weight506.71 g/mol
Exact Mass506.28
IUPAC Name(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
SMILESC/C1=C/CC(/C(C)=C/c2csc(CO)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C27H42N2O5S/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/h10,12,15,17,19,21-22,25,30-31,33H,7-9,11,13-14H2,1-6H3,(H,29,32)/b16-10-,18-12+/t17-,19+,21?,22-,25-/m0/s1
InChIKeyANCRVOJZHVMMOG-OXZFXPLXSA-N
XLogP4.02
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C/CC(/C(C)=C/c2csc(CO)n2)NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (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?
The InChIKey is ANCRVOJZHVMMOG-OXZFXPLXSA-N. The full InChI is InChI=1S/C27H42N2O5S/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/h10,12,15,17,19,21-22,25,30-31,33H,7-9,11,13-14H2,1-6H3,(H,29,32)/b16-10-,18-12+/t17-,19+,21?,22-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.71 g/mol, XLogP of 4.02, 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,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 is sourced from PubChem (CID 58906213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).