N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide

C69H100N10O22S — CID 90951662

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 90951662) has the molecular formula C69H100N10O22S and a molecular weight of 1453.67 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide
• PubChem CID: 90951662
• Molecular Formula: C69H100N10O22S
• Molecular Weight: 1453.67 g/mol
• Exact Mass: 1452.67
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide
• SMILES: COC1(C2(OC)CCC(N3CCN(c4ccc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OSOOO)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)cc4)CC3)CC2)CCCCC1
• InChI: InChI=1S/C69H100N10O22S/c1-39-35-79-59(60(39)88)65(93)71-34-48(83)32-50(72-61(89)44-11-9-42(10-12-44)43-13-15-46(16-14-43)76-26-28-77(29-27-76)47-18-23-69(98-4,24-19-47)68(97-3)21-6-5-7-22-68)62(90)73-56(40(2)82)66(94)78-36-49(84)33-51(78)63(91)74-57(54(87)30-41-8-17-52(85)55(31-41)99-102-101-100-96)64(92)75-58(67(79)95)53(86)20-25-70-45(37-80)38-81/h8-17,31,39-40,45,47-51,53-54,56-60,70,80-88,96H,5-7,18-30,32-38H2,1-4H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t39-,40+,47?,48+,49+,50-,51-,53+,54+,56-,57-,58-,59-,60-,69?/m0/s1
• InChIKey: YBDNZDXEEREOAB-JAWZEZGOSA-N
• XLogP: -1.50
• TPSA: 453.08 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.67
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide (CID 90951662) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide is COC1(C2(OC)CCC(N3CCN(c4ccc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OSOOO)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)cc4)CC3)CC2)CCCCC1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide?

The InChIKey is YBDNZDXEEREOAB-JAWZEZGOSA-N. The full InChI is InChI=1S/C69H100N10O22S/c1-39-35-79-59(60(39)88)65(93)71-34-48(83)32-50(72-61(89)44-11-9-42(10-12-44)43-13-15-46(16-14-43)76-26-28-77(29-27-76)47-18-23-69(98-4,24-19-47)68(97-3)21-6-5-7-22-68)62(90)73-56(40(2)82)66(94)78-36-49(84)33-51(78)63(91)74-57(54(87)30-41-8-17-52(85)55(31-41)99-102-101-100-96)64(92)75-58(67(79)95)53(86)20-25-70-45(37-80)38-81/h8-17,31,39-40,45,47-51,53-54,56-60,70,80-88,96H,5-7,18-30,32-38H2,1-4H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t39-,40+,47?,48+,49+,50-,51-,53+,54+,56-,57-,58-,59-,60-,69?/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 1453.67 g/mol, XLogP of -1.50, 23 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[4-[4-methoxy-4-(1-methoxycyclohexyl)cyclohexyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 90951662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).