(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone

C29H37N5O5 — CID 71744626

IUPAC(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
SMILESC[C@@H]1CC(=O)N(C)CC(=O)N2CCC[C@H]2COc2cccc(c2)-c2cncc(c2)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C29H37N5O5/c1-19-12-26(35)31(3)17-27(36)34-11-7-9-24(34)18-39-25-10-6-8-21(14-25)22-13-23(16-30-15-22)29(38)33(5)20(2)28(37)32(19)4/h6,8,10,13-16,19-20,24H,7,9,11-12,17-18H2,1-5H3/t19-,20+,24+/m1/s1
InChIKeyHVSMTEDCMNKDLA-NMMYMHLASA-N
MW535.65 g/mol
LogP2.29
Rot. Bonds

About (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone

(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone (PubChem CID 71744626) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone.

Molecular Properties

Compound Name(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
PubChem CID71744626
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
SMILESC[C@@H]1CC(=O)N(C)CC(=O)N2CCC[C@H]2COc2cccc(c2)-c2cncc(c2)C(=O)N(C)[C@@H](C)C(=O)N1C
InChIInChI=1S/C29H37N5O5/c1-19-12-26(35)31(3)17-27(36)34-11-7-9-24(34)18-39-25-10-6-8-21(14-25)22-13-23(16-30-15-22)29(38)33(5)20(2)28(37)32(19)4/h6,8,10,13-16,19-20,24H,7,9,11-12,17-18H2,1-5H3/t19-,20+,24+/m1/s1
InChIKeyHVSMTEDCMNKDLA-NMMYMHLASA-N
XLogP2.29
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666829
(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666853
10-ethenyl-14-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 123757288
20-oxa-9,14-diazatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaene-8,13-dione
CID 123157395
N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
CID 89114276
2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
CID 71744487
20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione
CID 123395449
amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate
CID 140666803
(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione
CID 71744559
N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide
CID 78166662
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
CID 140753565
N-[(4S,6S,10S)-14-methyl-10-[(2-naphthalen-1-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-6-yl]-2-(4-phenylphenyl)acetamide
CID 50996683

Frequently Asked Questions

What is the IUPAC name of (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone?
The IUPAC name of (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone (CID 71744626) is (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone.
What is the SMILES notation for (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone?
The canonical SMILES for (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone is C[C@@H]1CC(=O)N(C)CC(=O)N2CCC[C@H]2COc2cccc(c2)-c2cncc(c2)C(=O)N(C)[C@@H](C)C(=O)N1C.
What is the InChIKey of (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone?
The InChIKey is HVSMTEDCMNKDLA-NMMYMHLASA-N. The full InChI is InChI=1S/C29H37N5O5/c1-19-12-26(35)31(3)17-27(36)34-11-7-9-24(34)18-39-25-10-6-8-21(14-25)22-13-23(16-30-15-22)29(38)33(5)20(2)28(37)32(19)4/h6,8,10,13-16,19-20,24H,7,9,11-12,17-18H2,1-5H3/t19-,20+,24+/m1/s1.
What are the key properties of (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone?
(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone has a molecular weight of 535.65 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone is sourced from PubChem (CID 71744626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).