tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

C60H93N7O15 — CID 135746243

About tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate

tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate (PubChem CID 135746243) has the molecular formula C60H93N7O15 and a molecular weight of 1152.44 g/mol. Its IUPAC name is tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
• PubChem CID: 135746243
• Molecular Formula: C60H93N7O15
• Molecular Weight: 1152.44 g/mol
• Exact Mass: 1151.67
• IUPAC Name: tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(CC(C)C)N2CCC3(CCCN3C(=O)OC(C)(C)C)C2=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C60H93N7O15/c1-16-36(8)47-45(68)32-46(69)81-50(35(6)7)49(70)37(9)51(71)61-41(29-33(2)3)54(74)65-26-17-19-42(65)55(75)64(14)44(31-39-20-22-40(79-15)23-21-39)56(76)80-38(10)48(53(73)62-47)63-52(72)43(30-34(4)5)66-28-25-60(57(66)77)24-18-27-67(60)58(78)82-59(11,12)13/h20-23,33-38,41-45,47-48,50,68H,16-19,24-32H2,1-15H3,(H,61,71)(H,62,73)(H,63,72)/t36-,37-,38-,41+,42-,43?,44-,45+,47+,48-,50+,60?/m0/s1
• InChIKey: QKKLOIIUQQMFHQ-OPYMMHLDSA-N
• XLogP: 4.49
• TPSA: 276.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?

The IUPAC name of tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate (CID 135746243) is tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?

The canonical SMILES for tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(CC(C)C)N2CCC3(CCCN3C(=O)OC(C)(C)C)C2=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O.

What is the InChIKey of tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?

The InChIKey is QKKLOIIUQQMFHQ-OPYMMHLDSA-N. The full InChI is InChI=1S/C60H93N7O15/c1-16-36(8)47-45(68)32-46(69)81-50(35(6)7)49(70)37(9)51(71)61-41(29-33(2)3)54(74)65-26-17-19-42(65)55(75)64(14)44(31-39-20-22-40(79-15)23-21-39)56(76)80-38(10)48(53(73)62-47)63-52(72)43(30-34(4)5)66-28-25-60(57(66)77)24-18-27-67(60)58(78)82-59(11,12)13/h20-23,33-38,41-45,47-48,50,68H,16-19,24-32H2,1-15H3,(H,61,71)(H,62,73)(H,63,72)/t36-,37-,38-,41+,42-,43?,44-,45+,47+,48-,50+,60?/m0/s1.

What are the key properties of tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate?

tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate has a molecular weight of 1152.44 g/mol, XLogP of 4.49, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 135746243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).