CID 59990607

C26H38BNO5SUW- — CID 59990607

IUPAC—
SMILESC/C1=C/C[C@@H](/C(C)=C/c2cs[c-]n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.[B].[U].[W]
InChIInChI=1S/C26H38NO5S.B.U.W/c1-16-8-7-9-17(2)24(30)19(4)25(31)26(5,6)22(28)13-23(29)32-21(11-10-16)18(3)12-20-14-33-15-27-20;;;/h10,12,14,17,19,21-22,24,28,30H,7-9,11,13H2,1-6H3;;;/q-1;;;/b16-10-,18-12+;;;/t17-,19+,21-,22-,24-;;;/m0.../s1
InChIKeyASVCFWXPZBVUGB-JWTWMSPXSA-N
MW909.34 g/mol
LogP4.37
Rot. Bonds2

About CID 59990607

CID 59990607 (PubChem CID 59990607) has the molecular formula C26H38BNO5SUW- and a molecular weight of 909.34 g/mol.

Molecular Properties

Compound NameCID 59990607
PubChem CID59990607
Molecular FormulaC26H38BNO5SUW-
Molecular Weight909.34 g/mol
Exact Mass909.26
IUPAC Name—
SMILESC/C1=C/C[C@@H](/C(C)=C/c2cs[c-]n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.[B].[U].[W]
InChIInChI=1S/C26H38NO5S.B.U.W/c1-16-8-7-9-17(2)24(30)19(4)25(31)26(5,6)22(28)13-23(29)32-21(11-10-16)18(3)12-20-14-33-15-27-20;;;/h10,12,14,17,19,21-22,24,28,30H,7-9,11,13H2,1-6H3;;;/q-1;;;/b16-10-,18-12+;;;/t17-,19+,21-,22-,24-;;;/m0.../s1
InChIKeyASVCFWXPZBVUGB-JWTWMSPXSA-N
XLogP4.37
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500909.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4S,7R,8S,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-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
(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,13Z,16S)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118176
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 90752548
(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90901154
[(2S,4E,9S,10S,11R)-10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-1-oxacyclohexadec-4-en-5-yl] hypofluorite
CID 58810578
(4S,7R,8S,9S,10R,13Z,16S)-4,8,10-trihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 163106366
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 91193441
(4S,8S,9S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 91348010
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698

Frequently Asked Questions

What is the IUPAC name of CID 59990607?
The IUPAC name of CID 59990607 (CID 59990607) is not available.
What is the SMILES notation for CID 59990607?
The canonical SMILES for CID 59990607 is C/C1=C/C[C@@H](/C(C)=C/c2cs[c-]n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.[B].[U].[W].
What is the InChIKey of CID 59990607?
The InChIKey is ASVCFWXPZBVUGB-JWTWMSPXSA-N. The full InChI is InChI=1S/C26H38NO5S.B.U.W/c1-16-8-7-9-17(2)24(30)19(4)25(31)26(5,6)22(28)13-23(29)32-21(11-10-16)18(3)12-20-14-33-15-27-20;;;/h10,12,14,17,19,21-22,24,28,30H,7-9,11,13H2,1-6H3;;;/q-1;;;/b16-10-,18-12+;;;/t17-,19+,21-,22-,24-;;;/m0.../s1.
What are the key properties of CID 59990607?
CID 59990607 has a molecular weight of 909.34 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59990607 is sourced from PubChem (CID 59990607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).