(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

C28H42N2O5S — CID 59732606

IUPAC(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
SMILESC/C(=C\c1csc(CN)n1)[C@@H]1CC2CC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H42N2O5S/c1-16-8-7-9-28(6)13-19(28)11-21(17(2)10-20-15-36-23(14-29)30-20)35-24(32)12-22(31)27(4,5)26(34)18(3)25(16)33/h7-8,10,15-16,18-19,21-22,25,31,33H,9,11-14,29H2,1-6H3/b8-7+,17-10+/t16-,18+,19?,21-,22-,25-,28?/m0/s1
InChIKeyRXVLINBBDWGGQR-KVURHTJXSA-N
MW518.72 g/mol
LogP4.27
Rot. Bonds3

About (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (PubChem CID 59732606) has the molecular formula C28H42N2O5S and a molecular weight of 518.72 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
PubChem CID59732606
Molecular FormulaC28H42N2O5S
Molecular Weight518.72 g/mol
Exact Mass518.28
IUPAC Name(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
SMILESC/C(=C\c1csc(CN)n1)[C@@H]1CC2CC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H42N2O5S/c1-16-8-7-9-28(6)13-19(28)11-21(17(2)10-20-15-36-23(14-29)30-20)35-24(32)12-22(31)27(4,5)26(34)18(3)25(16)33/h7-8,10,15-16,18-19,21-22,25,31,33H,9,11-14,29H2,1-6H3/b8-7+,17-10+/t16-,18+,19?,21-,22-,25-,28?/m0/s1
InChIKeyRXVLINBBDWGGQR-KVURHTJXSA-N
XLogP4.27
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The IUPAC name of (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (CID 59732606) is (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.
What is the SMILES notation for (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The canonical SMILES for (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is C/C(=C\c1csc(CN)n1)[C@@H]1CC2CC2(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The InChIKey is RXVLINBBDWGGQR-KVURHTJXSA-N. The full InChI is InChI=1S/C28H42N2O5S/c1-16-8-7-9-28(6)13-19(28)11-21(17(2)10-20-15-36-23(14-29)30-20)35-24(32)12-22(31)27(4,5)26(34)18(3)25(16)33/h7-8,10,15-16,18-19,21-22,25,31,33H,9,11-14,29H2,1-6H3/b8-7+,17-10+/t16-,18+,19?,21-,22-,25-,28?/m0/s1.
What are the key properties of (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione has a molecular weight of 518.72 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is sourced from PubChem (CID 59732606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).