(5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone

C44H74N12O6 — CID 160815500

About (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone

(5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone (PubChem CID 160815500) has the molecular formula C44H74N12O6 and a molecular weight of 867.15 g/mol. Its IUPAC name is (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone.

Molecular Properties

• Compound Name: (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone
• PubChem CID: 160815500
• Molecular Formula: C44H74N12O6
• Molecular Weight: 867.15 g/mol
• Exact Mass: 866.59
• IUPAC Name: (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone
• SMILES: CC[C@H](C)[C@@H]1NN[C@](C)(C(C)=O)CCCn2nncc2CCC[C@@]2(CCCc3cnnn3CCC[C@@](C)(NC)C(=O)CN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)C1=O
• InChI: InChI=1S/C44H74N12O6/c1-11-30(6)37-39(60)38(59)36(29(4)5)50-40(61)34(24-28(2)3)49-41(62)44(20-12-16-32-25-47-53-55(32)22-14-18-42(8,31(7)57)52-51-37)21-13-17-33-26-48-54-56(33)23-15-19-43(9,45-10)35(58)27-46-44/h25-26,28-30,34,36-37,45-46,51-52H,11-24,27H2,1-10H3,(H,49,62)(H,50,61)/t30-,34-,36-,37-,42-,43+,44+/m0/s1
• InChIKey: SEVRLAFSPWZCEF-XUMGKVPHSA-N
• XLogP: 2.34
• TPSA: 236.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.15
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone?

The IUPAC name of (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone (CID 160815500) is (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone.

What is the SMILES notation for (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone?

The canonical SMILES for (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone is CC[C@H](C)[C@@H]1NN[C@](C)(C(C)=O)CCCn2nncc2CCC[C@@]2(CCCc3cnnn3CCC[C@@](C)(NC)C(=O)CN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)C1=O.

What is the InChIKey of (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone?

The InChIKey is SEVRLAFSPWZCEF-XUMGKVPHSA-N. The full InChI is InChI=1S/C44H74N12O6/c1-11-30(6)37-39(60)38(59)36(29(4)5)50-40(61)34(24-28(2)3)49-41(62)44(20-12-16-32-25-47-53-55(32)22-14-18-42(8,31(7)57)52-51-37)21-13-17-33-26-48-54-56(33)23-15-19-43(9,45-10)35(58)27-46-44/h25-26,28-30,34,36-37,45-46,51-52H,11-24,27H2,1-10H3,(H,49,62)(H,50,61)/t30-,34-,36-,37-,42-,43+,44+/m0/s1.

What are the key properties of (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone?

(5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone has a molecular weight of 867.15 g/mol, XLogP of 2.34, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5'R,8S,11S,14S,17S)-5-acetyl-8-[(2S)-butan-2-yl]-5,5'-dimethyl-5'-(methylamino)-14-(2-methylpropyl)-11-propan-2-ylspiro[1,6,7,12,15,23,24-heptazabicyclo[19.3.0]tetracosa-21,23-diene-17,9'-1,8,15,16-tetrazabicyclo[11.3.0]hexadeca-13,15-diene]-6',9,10,13,16-pentone is sourced from PubChem (CID 160815500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).