(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde

C33H45N3O3 — CID 71665546

IUPAC(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde
SMILESCC(C)[C@H]1C(=O)N[C@@H](C[C@]23C[C@H]4C(=C[C@H]2N(C=O)c2ccccc23)CC[C@H]2C(C)(C)CCC[C@]42C)C(=O)N1C
InChIInChI=1S/C33H45N3O3/c1-20(2)28-29(38)34-24(30(39)35(28)6)18-33-17-23-21(12-13-26-31(3,4)14-9-15-32(23,26)5)16-27(33)36(19-37)25-11-8-7-10-22(25)33/h7-8,10-11,16,19-20,23-24,26-28H,9,12-15,17-18H2,1-6H3,(H,34,38)/t23-,24-,26-,27+,28-,32+,33-/m0/s1
InChIKeyCLQRSQVWBQMYTC-OESDABHNSA-N
MW531.74 g/mol
LogP5.21
Rot. Bonds4

About (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde

(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde (PubChem CID 71665546) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde
PubChem CID71665546
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde
SMILESCC(C)[C@H]1C(=O)N[C@@H](C[C@]23C[C@H]4C(=C[C@H]2N(C=O)c2ccccc23)CC[C@H]2C(C)(C)CCC[C@]42C)C(=O)N1C
InChIInChI=1S/C33H45N3O3/c1-20(2)28-29(38)34-24(30(39)35(28)6)18-33-17-23-21(12-13-26-31(3,4)14-9-15-32(23,26)5)16-27(33)36(19-37)25-11-8-7-10-22(25)33/h7-8,10-11,16,19-20,23-24,26-28H,9,12-15,17-18H2,1-6H3,(H,34,38)/t23-,24-,26-,27+,28-,32+,33-/m0/s1
InChIKeyCLQRSQVWBQMYTC-OESDABHNSA-N
XLogP5.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde?
The IUPAC name of (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde (CID 71665546) is (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde.
What is the SMILES notation for (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde?
The canonical SMILES for (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde is CC(C)[C@H]1C(=O)N[C@@H](C[C@]23C[C@H]4C(=C[C@H]2N(C=O)c2ccccc23)CC[C@H]2C(C)(C)CCC[C@]42C)C(=O)N1C.
What is the InChIKey of (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde?
The InChIKey is CLQRSQVWBQMYTC-OESDABHNSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-20(2)28-29(38)34-24(30(39)35(28)6)18-33-17-23-21(12-13-26-31(3,4)14-9-15-32(23,26)5)16-27(33)36(19-37)25-11-8-7-10-22(25)33/h7-8,10-11,16,19-20,23-24,26-28H,9,12-15,17-18H2,1-6H3,(H,34,38)/t23-,24-,26-,27+,28-,32+,33-/m0/s1.
What are the key properties of (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde?
(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde has a molecular weight of 531.74 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde is sourced from PubChem (CID 71665546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).