[(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate

C61H84N12O18 — CID 162846358

About [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate

[(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate (PubChem CID 162846358) has the molecular formula C61H84N12O18 and a molecular weight of 1273.41 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate
• PubChem CID: 162846358
• Molecular Formula: C61H84N12O18
• Molecular Weight: 1273.41 g/mol
• Exact Mass: 1272.60
• IUPAC Name: [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate
• SMILES: Cc1c2oc3c(C)ccc(C(=O)N[C@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)C[C@@H](O)[C@@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)OC[C@@H](O)[C@H]2NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC2=O)c(N)c1=O
• InChI: InChI=1S/C61H84N12O18/c1-25(2)41-57(84)72-20-16-17-34(72)56(83)68(12)22-37(76)70(14)31(10)52(79)67-45(55(82)64-41)36(75)24-89-60(87)39-40(62)49(78)30(9)51-46(39)63-44-33(19-18-28(7)50(44)91-51)53(80)66-43-32(11)90-61(88)47(27(5)6)71(15)38(77)23-69(13)59(86)48-35(74)21-29(8)73(48)58(85)42(26(3)4)65-54(43)81/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,74-75H,16-17,20-24,62H2,1-15H3,(H,64,82)(H,65,81)(H,66,80)(H,67,79)/t29-,31-,32+,34-,35+,36+,41-,42+,43+,45+,47-,48+/m0/s1
• InChIKey: KTDUETWVXTYQEE-IWMMALOWSA-N
• XLogP: -1.58
• TPSA: 400.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.41
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate?

The IUPAC name of [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate (CID 162846358) is [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate.

What is the SMILES notation for [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate?

The canonical SMILES for [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate is Cc1c2oc3c(C)ccc(C(=O)N[C@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)C[C@@H](O)[C@@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)OC[C@@H](O)[C@H]2NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC2=O)c(N)c1=O.

What is the InChIKey of [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate?

The InChIKey is KTDUETWVXTYQEE-IWMMALOWSA-N. The full InChI is InChI=1S/C61H84N12O18/c1-25(2)41-57(84)72-20-16-17-34(72)56(83)68(12)22-37(76)70(14)31(10)52(79)67-45(55(82)64-41)36(75)24-89-60(87)39-40(62)49(78)30(9)51-46(39)63-44-33(19-18-28(7)50(44)91-51)53(80)66-43-32(11)90-61(88)47(27(5)6)71(15)38(77)23-69(13)59(86)48-35(74)21-29(8)73(48)58(85)42(26(3)4)65-54(43)81/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,74-75H,16-17,20-24,62H2,1-15H3,(H,64,82)(H,65,81)(H,66,80)(H,67,79)/t29-,31-,32+,34-,35+,36+,41-,42+,43+,45+,47-,48+/m0/s1.

What are the key properties of [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate?

[(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate has a molecular weight of 1273.41 g/mol, XLogP of -1.58, 9 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-2-[(3S,6R,9S,15S)-9,10,13-trimethyl-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] 2-amino-9-[[(3R,6R,7R,10S,16R,17R,19S)-17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carboxylate is sourced from PubChem (CID 162846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).