(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

C30H46O6 — CID 44584183

IUPAC(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]23C[C@@H]1OC3=O
InChIInChI=1S/C30H46O6/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(34)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-21(33)30(17)14-22(25)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-,29-,30-/m1/s1
InChIKeyVIAAIAAZKPRCJO-AUNCNNHTSA-N
MW502.69 g/mol
LogP3.60
Rot. Bonds1

About (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one (PubChem CID 44584183) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one.

Molecular Properties

Compound Name(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID44584183
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]23C[C@@H]1OC3=O
InChIInChI=1S/C30H46O6/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(34)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-21(33)30(17)14-22(25)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-,29-,30-/m1/s1
InChIKeyVIAAIAAZKPRCJO-AUNCNNHTSA-N
XLogP3.60
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
The IUPAC name of (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one (CID 44584183) is (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one.
What is the SMILES notation for (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
The canonical SMILES for (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one is CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]23C[C@@H]1OC3=O.
What is the InChIKey of (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
The InChIKey is VIAAIAAZKPRCJO-AUNCNNHTSA-N. The full InChI is InChI=1S/C30H46O6/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(34)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-21(33)30(17)14-22(25)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-,29-,30-/m1/s1.
What are the key properties of (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one?
(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one has a molecular weight of 502.69 g/mol, XLogP of 3.60, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one is sourced from PubChem (CID 44584183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).