[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate

C51H80N6O13 — CID 10533970

About [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate

[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate (PubChem CID 10533970) has the molecular formula C51H80N6O13 and a molecular weight of 985.23 g/mol. Its IUPAC name is [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate.

Molecular Properties

• Compound Name: [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate
• PubChem CID: 10533970
• Molecular Formula: C51H80N6O13
• Molecular Weight: 985.23 g/mol
• Exact Mass: 984.58
• IUPAC Name: [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[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]1OC(C)=O
• InChI: InChI=1S/C51H80N6O13/c1-15-30(8)42-40(69-33(11)58)26-41(59)70-45(29(6)7)44(60)31(9)46(61)53-37(24-28(4)5)49(64)57-22-16-17-38(57)50(65)56(13)39(25-34-18-20-35(67-14)21-19-34)51(66)68-32(10)43(48(63)54-42)55-47(62)36(52-12)23-27(2)3/h18-21,27-32,36-40,42-43,45,52H,15-17,22-26H2,1-14H3,(H,53,61)(H,54,63)(H,55,62)/t30-,31-,32+,36+,37-,38-,39-,40-,42-,43-,45-/m0/s1
• InChIKey: PVVOTTJHKNSDSN-ZTYTZWLMSA-N
• XLogP: 3.28
• TPSA: 245.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.23
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate?

The IUPAC name of [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate (CID 10533970) is [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate.

What is the SMILES notation for [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate?

The canonical SMILES for [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[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]1OC(C)=O.

What is the InChIKey of [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate?

The InChIKey is PVVOTTJHKNSDSN-ZTYTZWLMSA-N. The full InChI is InChI=1S/C51H80N6O13/c1-15-30(8)42-40(69-33(11)58)26-41(59)70-45(29(6)7)44(60)31(9)46(61)53-37(24-28(4)5)49(64)57-22-16-17-38(57)50(65)56(13)39(25-34-18-20-35(67-14)21-19-34)51(66)68-32(10)43(48(63)54-42)55-47(62)36(52-12)23-27(2)3/h18-21,27-32,36-40,42-43,45,52H,15-17,22-26H2,1-14H3,(H,53,61)(H,54,63)(H,55,62)/t30-,31-,32+,36+,37-,38-,39-,40-,42-,43-,45-/m0/s1.

What are the key properties of [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate?

[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate has a molecular weight of 985.23 g/mol, XLogP of 3.28, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-16-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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-12-yl] acetate is sourced from PubChem (CID 10533970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).