(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

C30H46O3 — CID 129317113

About (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one (PubChem CID 129317113) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one.

Molecular Properties

• Compound Name: (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
• PubChem CID: 129317113
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
• SMILES: CC1(C)C(O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@H]3C[C@@]4(C)CC(OC4=O)[C@]3(C)CC[C@]21C
• InChI: InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22?,23?,26+,27-,28+,29-,30-/m1/s1
• InChIKey: HHQJBWYXBWOFJY-VYXRQJSZSA-N
• XLogP: 6.68
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one?

The IUPAC name of (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one (CID 129317113) is (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one.

What is the SMILES notation for (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one?

The canonical SMILES for (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one is CC1(C)C(O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@H]3C[C@@]4(C)CC(OC4=O)[C@]3(C)CC[C@]21C.

What is the InChIKey of (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one?

The InChIKey is HHQJBWYXBWOFJY-VYXRQJSZSA-N. The full InChI is InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22?,23?,26+,27-,28+,29-,30-/m1/s1.

What are the key properties of (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one?

(2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one has a molecular weight of 454.70 g/mol, XLogP of 6.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R,9S,14R,15S,19R,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one is sourced from PubChem (CID 129317113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).