N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

C59H91N7O14 — CID 10148443

About N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (PubChem CID 10148443) has the molecular formula C59H91N7O14 and a molecular weight of 1122.41 g/mol. Its IUPAC name is N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• PubChem CID: 10148443
• Molecular Formula: C59H91N7O14
• Molecular Weight: 1122.41 g/mol
• Exact Mass: 1121.66
• IUPAC Name: N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(CC(C)C)N2CCC3(CCCN3C(=O)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/C59H91N7O14/c1-15-36(10)47-45(67)31-46(68)80-50(34(6)7)49(69)37(11)51(70)60-41(28-32(2)3)55(74)64-25-16-18-42(64)56(75)63(13)44(30-39-19-21-40(78-14)22-20-39)57(76)79-38(12)48(53(72)61-47)62-52(71)43(29-33(4)5)65-27-24-59(58(65)77)23-17-26-66(59)54(73)35(8)9/h19-22,32-38,41-45,47-48,50,67H,15-18,23-31H2,1-14H3,(H,60,70)(H,61,72)(H,62,71)/t36-,37-,38+,41-,42-,43?,44-,45-,47+,48-,50-,59?/m0/s1
• InChIKey: CDQRVOFWIJMSBQ-FPIDMMNTSA-N
• XLogP: 3.74
• TPSA: 267.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.41
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The IUPAC name of N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (CID 10148443) is N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

What is the SMILES notation for N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The canonical SMILES for N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(CC(C)C)N2CCC3(CCCN3C(=O)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 N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The InChIKey is CDQRVOFWIJMSBQ-FPIDMMNTSA-N. The full InChI is InChI=1S/C59H91N7O14/c1-15-36(10)47-45(67)31-46(68)80-50(34(6)7)49(69)37(11)51(70)60-41(28-32(2)3)55(74)64-25-16-18-42(64)56(75)63(13)44(30-39-19-21-40(78-14)22-20-39)57(76)79-38(12)48(53(72)61-47)62-52(71)43(29-33(4)5)65-27-24-59(58(65)77)23-17-26-66(59)54(73)35(8)9/h19-22,32-38,41-45,47-48,50,67H,15-18,23-31H2,1-14H3,(H,60,70)(H,61,72)(H,62,71)/t36-,37-,38+,41-,42-,43?,44-,45-,47+,48-,50-,59?/m0/s1.

What are the key properties of N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide has a molecular weight of 1122.41 g/mol, XLogP of 3.74, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[1-(2-methylpropanoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is sourced from PubChem (CID 10148443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).