(2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione

C37H52N8O6 — CID 166917283

IUPAC(2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione
SMILESCC(C)(C)[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(O)NCCC[C@H](CN)C(=O)NCCOCc2cn1nn2
InChIInChI=1S/C37H52N8O6/c1-37(2,3)32-36(50)44-22-29(46)19-31(44)35(49)41-30(18-24-11-13-26(14-12-24)25-8-5-4-6-9-25)34(48)39-15-7-10-27(20-38)33(47)40-16-17-51-23-28-21-45(32)43-42-28/h4-6,8-9,11-14,21,27,29-32,34,39,46,48H,7,10,15-20,22-23,38H2,1-3H3,(H,40,47)(H,41,49)/t27-,29-,30-,31+,32-,34?/m1/s1
InChIKeyIBNXKCHXQKUKNV-KELJIXGKSA-N
MW704.87 g/mol
LogP1.13
Rot. Bonds4

About (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione

(2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione (PubChem CID 166917283) has the molecular formula C37H52N8O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione.

Molecular Properties

Compound Name(2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione
PubChem CID166917283
Molecular FormulaC37H52N8O6
Molecular Weight704.87 g/mol
Exact Mass704.40
IUPAC Name(2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione
SMILESCC(C)(C)[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(O)NCCC[C@H](CN)C(=O)NCCOCc2cn1nn2
InChIInChI=1S/C37H52N8O6/c1-37(2,3)32-36(50)44-22-29(46)19-31(44)35(49)41-30(18-24-11-13-26(14-12-24)25-8-5-4-6-9-25)34(48)39-15-7-10-27(20-38)33(47)40-16-17-51-23-28-21-45(32)43-42-28/h4-6,8-9,11-14,21,27,29-32,34,39,46,48H,7,10,15-20,22-23,38H2,1-3H3,(H,40,47)(H,41,49)/t27-,29-,30-,31+,32-,34?/m1/s1
InChIKeyIBNXKCHXQKUKNV-KELJIXGKSA-N
XLogP1.13
TPSA196.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione?
The IUPAC name of (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione (CID 166917283) is (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione.
What is the SMILES notation for (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione?
The canonical SMILES for (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione is CC(C)(C)[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(O)NCCC[C@H](CN)C(=O)NCCOCc2cn1nn2.
What is the InChIKey of (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione?
The InChIKey is IBNXKCHXQKUKNV-KELJIXGKSA-N. The full InChI is InChI=1S/C37H52N8O6/c1-37(2,3)32-36(50)44-22-29(46)19-31(44)35(49)41-30(18-24-11-13-26(14-12-24)25-8-5-4-6-9-25)34(48)39-15-7-10-27(20-38)33(47)40-16-17-51-23-28-21-45(32)43-42-28/h4-6,8-9,11-14,21,27,29-32,34,39,46,48H,7,10,15-20,22-23,38H2,1-3H3,(H,40,47)(H,41,49)/t27-,29-,30-,31+,32-,34?/m1/s1.
What are the key properties of (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione?
(2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione has a molecular weight of 704.87 g/mol, XLogP of 1.13, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S,11R,17R)-17-(aminomethyl)-2-tert-butyl-6,12-dihydroxy-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,19,25,26-heptazatricyclo[22.2.1.04,8]heptacosa-24(27),25-diene-3,9,18-trione is sourced from PubChem (CID 166917283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).