[(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate

C63H99ClN12O19 — CID 101230268

About [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate

[(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate (PubChem CID 101230268) has the molecular formula C63H99ClN12O19 and a molecular weight of 1364.00 g/mol. Its IUPAC name is [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate.

Molecular Properties

• Compound Name: [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
• PubChem CID: 101230268
• Molecular Formula: C63H99ClN12O19
• Molecular Weight: 1364.00 g/mol
• Exact Mass: 1362.68
• IUPAC Name: [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate
• SMILES: CCCCCCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN2C=C3C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](O)[C@@]23CCCO3)NC1=O
• InChI: InChI=1S/C63H99ClN12O19/c1-11-13-14-15-16-17-21-37-54(86)68-38(22-18-24-76-30-36-46(51(83)63(76)23-19-25-94-63)47(64)52(84)62(10,50(36)82)95-45(81)20-12-2)55(87)74-48(34(8)77)60(92)67-33(7)53(85)70-41(28-43(65)79)57(89)72-42(29-44(66)80)58(90)71-40(27-32(5)6)59(91)75-49(35(9)78)61(93)73-39(26-31(3)4)56(88)69-37/h30-35,37-42,48-49,51,77-78,83H,11-29H2,1-10H3,(H2,65,79)(H2,66,80)(H,67,92)(H,68,86)(H,69,88)(H,70,85)(H,71,90)(H,72,89)(H,73,93)(H,74,87)(H,75,91)/t33-,34+,35+,37-,38-,39+,40+,41+,42-,48-,49-,51-,62-,63-/m0/s1
• InChIKey: VQSGYKUTGGRSPK-LMIJVIJSSA-N
• XLogP: -1.67
• TPSA: 481.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.00
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?

The IUPAC name of [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate (CID 101230268) is [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate.

What is the SMILES notation for [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?

The canonical SMILES for [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate is CCCCCCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN2C=C3C(=O)[C@](C)(OC(=O)CCC)C(=O)C(Cl)=C3[C@H](O)[C@@]23CCCO3)NC1=O.

What is the InChIKey of [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?

The InChIKey is VQSGYKUTGGRSPK-LMIJVIJSSA-N. The full InChI is InChI=1S/C63H99ClN12O19/c1-11-13-14-15-16-17-21-37-54(86)68-38(22-18-24-76-30-36-46(51(83)63(76)23-19-25-94-63)47(64)52(84)62(10,50(36)82)95-45(81)20-12-2)55(87)74-48(34(8)77)60(92)67-33(7)53(85)70-41(28-43(65)79)57(89)72-42(29-44(66)80)58(90)71-40(27-32(5)6)59(91)75-49(35(9)78)61(93)73-39(26-31(3)4)56(88)69-37/h30-35,37-42,48-49,51,77-78,83H,11-29H2,1-10H3,(H2,65,79)(H2,66,80)(H,67,92)(H,68,86)(H,69,88)(H,70,85)(H,71,90)(H,72,89)(H,73,93)(H,74,87)(H,75,91)/t33-,34+,35+,37-,38-,39+,40+,41+,42-,48-,49-,51-,62-,63-/m0/s1.

What are the key properties of [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate?

[(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate has a molecular weight of 1364.00 g/mol, XLogP of -1.67, 24 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,7S)-2-[3-[(2S,5S,8S,11R,14S,17R,20S,23R,26S)-11,14-bis(2-amino-2-oxoethyl)-5,20-bis[(1R)-1-hydroxyethyl]-8-methyl-17,23-bis(2-methylpropyl)-26-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]-5-chloro-4-hydroxy-7-methyl-6,8-dioxospiro[4H-isoquinoline-3,2'-oxolane]-7-yl] butanoate is sourced from PubChem (CID 101230268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).