(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione

C26H38N4O3 — CID 167643380

IUPAC(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2
InChIInChI=1S/C26H38N4O3/c1-18-15-21-13-11-9-7-5-6-8-10-12-14-27-26(33)19(2)29(4)23(32)17-30-25(21)22(16-18)24(28-30)20(3)31/h15-16,19H,5-14,17H2,1-4H3,(H,27,33)/t19-/m0/s1
InChIKeyFVVXWKCFYNFJTQ-IBGZPJMESA-N
MW454.62 g/mol
LogP4.19
Rot. Bonds1

About (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione

(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione (PubChem CID 167643380) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione.

Molecular Properties

Compound Name(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
PubChem CID167643380
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
SMILESCC(=O)c1nn2c3c(cc(C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2
InChIInChI=1S/C26H38N4O3/c1-18-15-21-13-11-9-7-5-6-8-10-12-14-27-26(33)19(2)29(4)23(32)17-30-25(21)22(16-18)24(28-30)20(3)31/h15-16,19H,5-14,17H2,1-4H3,(H,27,33)/t19-/m0/s1
InChIKeyFVVXWKCFYNFJTQ-IBGZPJMESA-N
XLogP4.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The IUPAC name of (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione (CID 167643380) is (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione.
What is the SMILES notation for (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The canonical SMILES for (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione is CC(=O)c1nn2c3c(cc(C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2.
What is the InChIKey of (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The InChIKey is FVVXWKCFYNFJTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N4O3/c1-18-15-21-13-11-9-7-5-6-8-10-12-14-27-26(33)19(2)29(4)23(32)17-30-25(21)22(16-18)24(28-30)20(3)31/h15-16,19H,5-14,17H2,1-4H3,(H,27,33)/t19-/m0/s1.
What are the key properties of (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
(14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione has a molecular weight of 454.62 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-20-acetyl-14,15,23-trimethyl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione is sourced from PubChem (CID 167643380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).