(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide

C30H46I3O4- — CID 161238714

IUPAC(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@@H](O)CC1[C@@]2(C)CCC(=O)C(C)(C)C2CC[C@]14C.I[I-]I
InChIInChI=1S/C30H46O4.I3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33;1-3-2/h18-20,22,32H,8-17H2,1-7H3;/q;-1/t18?,19?,20?,22-,26-,27+,28-,29-,30+;/m0./s1
InChIKeyGHWDUMVUAQAITF-KXGITUICSA-N
MW851.41 g/mol
LogP4.86
Rot. Bonds

About (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide

(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide (PubChem CID 161238714) has the molecular formula C30H46I3O4- and a molecular weight of 851.41 g/mol. Its IUPAC name is (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide.

Molecular Properties

Compound Name(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
PubChem CID161238714
Molecular FormulaC30H46I3O4-
Molecular Weight851.41 g/mol
Exact Mass851.05
IUPAC Name(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@@H](O)CC1[C@@]2(C)CCC(=O)C(C)(C)C2CC[C@]14C.I[I-]I
InChIInChI=1S/C30H46O4.I3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33;1-3-2/h18-20,22,32H,8-17H2,1-7H3;/q;-1/t18?,19?,20?,22-,26-,27+,28-,29-,30+;/m0./s1
InChIKeyGHWDUMVUAQAITF-KXGITUICSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide with MolForge

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Related Compounds

[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 124764831
3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
CID 85246318
(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 71573687
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-11-[(4-bromophenyl)methylidene]-16-fluoro-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155533539
6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
CID 73189934
6b-hydroxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162978165
(1S,4S,5R,8R,9R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119394
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-4,5,9,9,13,20,20-heptamethyl-11-[[4-(trifluoromethyl)phenyl]methylidene]-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155517878
(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119395
(1S,2S,4S,5R,8R,10S,13R,14R,16S,17S,18R,20R)-10,16-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxaheptacyclo[15.5.2.01,18.02,20.04,17.05,14.08,13]tetracosan-23-one
CID 163193908
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155552979
(6bS)-8a-hydroxy-6a,12a-diiodo-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,14,14a-dodecahydropicene-3,13-dione
CID 143880849

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide?
The IUPAC name of (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide (CID 161238714) is (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide.
What is the SMILES notation for (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide?
The canonical SMILES for (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@@H](O)CC1[C@@]2(C)CCC(=O)C(C)(C)C2CC[C@]14C.I[I-]I.
What is the InChIKey of (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide?
The InChIKey is GHWDUMVUAQAITF-KXGITUICSA-N. The full InChI is InChI=1S/C30H46O4.I3/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33;1-3-2/h18-20,22,32H,8-17H2,1-7H3;/q;-1/t18?,19?,20?,22-,26-,27+,28-,29-,30+;/m0./s1.
What are the key properties of (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide?
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide has a molecular weight of 851.41 g/mol, XLogP of 4.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide is sourced from PubChem (CID 161238714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).