N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide

C46H69N5O13 — CID 15969210

About N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide

N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide (PubChem CID 15969210) has the molecular formula C46H69N5O13 and a molecular weight of 900.08 g/mol. Its IUPAC name is N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide.

Molecular Properties

• Compound Name: N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide
• PubChem CID: 15969210
• Molecular Formula: C46H69N5O13
• Molecular Weight: 900.08 g/mol
• Exact Mass: 899.49
• IUPAC Name: N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)CC(C)=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/C46H69N5O13/c1-12-26(6)38-35(53)23-37(55)64-41(25(4)5)40(56)28(8)42(57)47-32(20-24(2)3)44(59)51-19-13-14-33(51)45(60)50(10)34(22-30-15-17-31(62-11)18-16-30)46(61)63-29(9)39(43(58)49-38)48-36(54)21-27(7)52/h15-18,24-26,28-29,32-35,38-39,41,53H,12-14,19-23H2,1-11H3,(H,47,57)(H,48,54)(H,49,58)/t26-,28-,29+,32-,33-,34-,35-,38+,39+,41-/m0/s1
• InChIKey: STZKRHXNSWNESS-JMMVOXSHSA-N
• XLogP: 2.05
• TPSA: 244.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.08
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,16R,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]-3-oxobutanamide?

The IUPAC name of N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide (CID 15969210) is N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide.

What is the SMILES notation for N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide?

The canonical SMILES for N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide is CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)CC(C)=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,16R,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]-3-oxobutanamide?

The InChIKey is STZKRHXNSWNESS-JMMVOXSHSA-N. The full InChI is InChI=1S/C46H69N5O13/c1-12-26(6)38-35(53)23-37(55)64-41(25(4)5)40(56)28(8)42(57)47-32(20-24(2)3)44(59)51-19-13-14-33(51)45(60)50(10)34(22-30-15-17-31(62-11)18-16-30)46(61)63-29(9)39(43(58)49-38)48-36(54)21-27(7)52/h15-18,24-26,28-29,32-35,38-39,41,53H,12-14,19-23H2,1-11H3,(H,47,57)(H,48,54)(H,49,58)/t26-,28-,29+,32-,33-,34-,35-,38+,39+,41-/m0/s1.

What are the key properties of N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide?

N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide has a molecular weight of 900.08 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,8S,12S,13R,16R,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]-3-oxobutanamide is sourced from PubChem (CID 15969210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).