(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione

C28H38O5 — CID 163628696

IUPAC(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione
SMILESCC(=O)[C@@]1(C)CCC2C3CC4(C)CC5C(=O)OC(=O)C5C5C(=O)CC[C@](C)(C3CC[C@@]21C)C54
InChIInChI=1S/C28H38O5/c1-14(29)27(4)10-7-18-15-12-25(2)13-16-20(24(32)33-23(16)31)21-19(30)8-9-26(3,22(21)25)17(15)6-11-28(18,27)5/h15-18,20-22H,6-13H2,1-5H3/t15?,16?,17?,18?,20?,21?,22?,25?,26-,27-,28+/m1/s1
InChIKeyHUEVVUOUQSMHHK-HBOPXQRYSA-N
MW454.61 g/mol
LogP4.76
Rot. Bonds1

About (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione

(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione (PubChem CID 163628696) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione.

Molecular Properties

Compound Name(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione
PubChem CID163628696
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione
SMILESCC(=O)[C@@]1(C)CCC2C3CC4(C)CC5C(=O)OC(=O)C5C5C(=O)CC[C@](C)(C3CC[C@@]21C)C54
InChIInChI=1S/C28H38O5/c1-14(29)27(4)10-7-18-15-12-25(2)13-16-20(24(32)33-23(16)31)21-19(30)8-9-26(3,22(21)25)17(15)6-11-28(18,27)5/h15-18,20-22H,6-13H2,1-5H3/t15?,16?,17?,18?,20?,21?,22?,25?,26-,27-,28+/m1/s1
InChIKeyHUEVVUOUQSMHHK-HBOPXQRYSA-N
XLogP4.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione?
The IUPAC name of (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione (CID 163628696) is (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione.
What is the SMILES notation for (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione?
The canonical SMILES for (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione is CC(=O)[C@@]1(C)CCC2C3CC4(C)CC5C(=O)OC(=O)C5C5C(=O)CC[C@](C)(C3CC[C@@]21C)C54.
What is the InChIKey of (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione?
The InChIKey is HUEVVUOUQSMHHK-HBOPXQRYSA-N. The full InChI is InChI=1S/C28H38O5/c1-14(29)27(4)10-7-18-15-12-25(2)13-16-20(24(32)33-23(16)31)21-19(30)8-9-26(3,22(21)25)17(15)6-11-28(18,27)5/h15-18,20-22H,6-13H2,1-5H3/t15?,16?,17?,18?,20?,21?,22?,25?,26-,27-,28+/m1/s1.
What are the key properties of (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione?
(1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione has a molecular weight of 454.61 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-6-acetyl-1,5,6,12-tetramethyl-16-oxahexacyclo[10.10.1.02,10.05,9.014,18.019,23]tricosane-15,17,20-trione is sourced from PubChem (CID 163628696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).