(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one

C20H24O6 — CID 129034488

IUPAC(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C1C[C@@]3(O1)C2O
InChIInChI=1S/C20H24O6/c1-8(2)19-13(25-19)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)12(17)11-6-18(20,24-11)16(19)22/h8,11-14,16,22H,4-7H2,1-3H3/t11?,12-,13+,14+,16?,17+,18-,19+,20-/m1/s1
InChIKeyMBHLMSUNSWSVDD-WNYYZZSGSA-N
MW360.41 g/mol
LogP1.10
Rot. Bonds1

About (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one

(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one (PubChem CID 129034488) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one.

Molecular Properties

Compound Name(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
PubChem CID129034488
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C1C[C@@]3(O1)C2O
InChIInChI=1S/C20H24O6/c1-8(2)19-13(25-19)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)12(17)11-6-18(20,24-11)16(19)22/h8,11-14,16,22H,4-7H2,1-3H3/t11?,12-,13+,14+,16?,17+,18-,19+,20-/m1/s1
InChIKeyMBHLMSUNSWSVDD-WNYYZZSGSA-N
XLogP1.10
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one?
The IUPAC name of (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one (CID 129034488) is (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one.
What is the SMILES notation for (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one?
The canonical SMILES for (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C1C[C@@]3(O1)C2O.
What is the InChIKey of (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one?
The InChIKey is MBHLMSUNSWSVDD-WNYYZZSGSA-N. The full InChI is InChI=1S/C20H24O6/c1-8(2)19-13(25-19)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)12(17)11-6-18(20,24-11)16(19)22/h8,11-14,16,22H,4-7H2,1-3H3/t11?,12-,13+,14+,16?,17+,18-,19+,20-/m1/s1.
What are the key properties of (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one?
(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one has a molecular weight of 360.41 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one is sourced from PubChem (CID 129034488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).