(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

C24H28N2O3 — CID 118243855

IUPAC(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESCC(=O)c1cc2c(n(C)c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(C)cc41)[C@]3(O)C2
InChIInChI=1S/C24H28N2O3/c1-14-5-6-16-11-21-24(29)12-17-10-18(15(2)27)22(28)26(4)20(17)13-23(24,19(16)9-14)7-8-25(21)3/h5-6,9-10,21,29H,7-8,11-13H2,1-4H3/t21-,23-,24-/m1/s1
InChIKeyFJZWGJVIDIDNID-GMKZXUHWSA-N
MW392.50 g/mol
LogP1.92
Rot. Bonds1

About (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (PubChem CID 118243855) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.

Molecular Properties

Compound Name(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
PubChem CID118243855
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESCC(=O)c1cc2c(n(C)c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(C)cc41)[C@]3(O)C2
InChIInChI=1S/C24H28N2O3/c1-14-5-6-16-11-21-24(29)12-17-10-18(15(2)27)22(28)26(4)20(17)13-23(24,19(16)9-14)7-8-25(21)3/h5-6,9-10,21,29H,7-8,11-13H2,1-4H3/t21-,23-,24-/m1/s1
InChIKeyFJZWGJVIDIDNID-GMKZXUHWSA-N
XLogP1.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The IUPAC name of (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (CID 118243855) is (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.
What is the SMILES notation for (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The canonical SMILES for (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is CC(=O)c1cc2c(n(C)c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(C)cc41)[C@]3(O)C2.
What is the InChIKey of (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The InChIKey is FJZWGJVIDIDNID-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-14-5-6-16-11-21-24(29)12-17-10-18(15(2)27)22(28)26(4)20(17)13-23(24,19(16)9-14)7-8-25(21)3/h5-6,9-10,21,29H,7-8,11-13H2,1-4H3/t21-,23-,24-/m1/s1.
What are the key properties of (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one has a molecular weight of 392.50 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is sourced from PubChem (CID 118243855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).