N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide

C40H52N8O6 — CID 167005830

IUPACN-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)n2cc(nn2)C2(CC2)CNC1=O
InChIInChI=1S/C40H52N8O6/c1-25(49)42-21-29-11-8-18-41-36(52)31(19-26-12-14-28(15-13-26)27-9-6-5-7-10-27)44-37(53)32-20-30(50)22-47(32)38(54)34(39(2,3)4)48-23-33(45-46-48)40(16-17-40)24-43-35(29)51/h5-7,9-10,12-15,23,29-32,34,50H,8,11,16-22,24H2,1-4H3,(H,41,52)(H,42,49)(H,43,51)(H,44,53)/t29-,30-,31-,32+,34?/m1/s1
InChIKeyBYYWZEQCURWVNI-QTUFQXJISA-N
MW740.91 g/mol
LogP2.03
Rot. Bonds5

About N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide

N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide (PubChem CID 167005830) has the molecular formula C40H52N8O6 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide
PubChem CID167005830
Molecular FormulaC40H52N8O6
Molecular Weight740.91 g/mol
Exact Mass740.40
IUPAC NameN-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)n2cc(nn2)C2(CC2)CNC1=O
InChIInChI=1S/C40H52N8O6/c1-25(49)42-21-29-11-8-18-41-36(52)31(19-26-12-14-28(15-13-26)27-9-6-5-7-10-27)44-37(53)32-20-30(50)22-47(32)38(54)34(39(2,3)4)48-23-33(45-46-48)40(16-17-40)24-43-35(29)51/h5-7,9-10,12-15,23,29-32,34,50H,8,11,16-22,24H2,1-4H3,(H,41,52)(H,42,49)(H,43,51)(H,44,53)/t29-,30-,31-,32+,34?/m1/s1
InChIKeyBYYWZEQCURWVNI-QTUFQXJISA-N
XLogP2.03
TPSA187.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.91
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]acetamide
CID 167005745
N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 167005901
N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 167005885
(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
(3S,14R,17R,20R,23S,25R)-14-(aminomethyl)-3-tert-butyl-25-hydroxy-17-methyl-20-[(4-phenylphenyl)methyl]-1,4,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-2,5,13,16,19,22-hexone;(3S,13R,16R,19R,22S,24R)-13-(aminomethyl)-3-tert-butyl-24-hydroxy-16-methyl-19-[(4-phenylphenyl)methyl]-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-2,5,12,15,18,21-hexone;(3S,11R,14R,17R,20S,22R)-11-(aminomethyl)-3-tert-butyl-22-hydroxy-14-methyl-17-[(4-phenylphenyl)methyl]-1,4,9,12,15,18-hexazabicyclo[18.3.0]tricosane-2,5,10,13,16,19-hexone
CID 164981882
N-[[(2S,6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,15,18-pentaoxo-11-[(4-phenylphenyl)methyl]-22-oxa-1,4,10,13,16,19,25,26-octazatricyclo[22.2.1.04,8]heptacosa-24(27),25-dien-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 164724442
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-3,3-dimethylbutanamide
CID 135104082
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1-methylpyrrole-2-carboxamide
CID 135105860
N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 167005821
(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-20-[(4-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
CID 88997385
(7S)-7-benzyl-1'-[2-(4-methylphenyl)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
CID 131942293
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131925513

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide?
The IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide (CID 167005830) is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide.
What is the SMILES notation for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide?
The canonical SMILES for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide is CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)(C)C)n2cc(nn2)C2(CC2)CNC1=O.
What is the InChIKey of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide?
The InChIKey is BYYWZEQCURWVNI-QTUFQXJISA-N. The full InChI is InChI=1S/C40H52N8O6/c1-25(49)42-21-29-11-8-18-41-36(52)31(19-26-12-14-28(15-13-26)27-9-6-5-7-10-27)44-37(53)32-20-30(50)22-47(32)38(54)34(39(2,3)4)48-23-33(45-46-48)40(16-17-40)24-43-35(29)51/h5-7,9-10,12-15,23,29-32,34,50H,8,11,16-22,24H2,1-4H3,(H,41,52)(H,42,49)(H,43,51)(H,44,53)/t29-,30-,31-,32+,34?/m1/s1.
What are the key properties of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide?
N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide has a molecular weight of 740.91 g/mol, XLogP of 2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18-tetraoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,23,24-heptazatricyclo[20.2.1.04,8]pentacosa-22(25),23-diene-21,1'-cyclopropane]-17-yl]methyl]acetamide is sourced from PubChem (CID 167005830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).