N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide

C46H84N6O11 — CID 153311301

IUPACN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OCCCNC(=O)CN3CCN(C)CC3)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H]3CCCN3C(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C46H84N6O11/c1-29-25-45(6,57)42(63-44-40(35(48(8)9)23-30(2)60-44)59-22-14-16-47-36(53)28-51-20-18-49(10)19-21-51)31(3)39(62-38-26-46(7,58-12)41(55)33(5)61-38)32(4)43(56)52-17-13-15-34(52)24-37(54)50(11)27-29/h29-35,38-42,44,55,57H,13-28H2,1-12H3,(H,47,53)/t29-,30-,31+,32-,33+,34+,35+,38+,39+,40-,41+,42-,44+,45-,46-/m1/s1
InChIKeyKKDXMRUIGGYFNN-BIDPNBGYSA-N
MW897.21 g/mol
LogP1.76
Rot. Bonds13

About N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 153311301) has the molecular formula C46H84N6O11 and a molecular weight of 897.21 g/mol. Its IUPAC name is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID153311301
Molecular FormulaC46H84N6O11
Molecular Weight897.21 g/mol
Exact Mass896.62
IUPAC NameN-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OCCCNC(=O)CN3CCN(C)CC3)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H]3CCCN3C(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C46H84N6O11/c1-29-25-45(6,57)42(63-44-40(35(48(8)9)23-30(2)60-44)59-22-14-16-47-36(53)28-51-20-18-49(10)19-21-51)31(3)39(62-38-26-46(7,58-12)41(55)33(5)61-38)32(4)43(56)52-17-13-15-34(52)24-37(54)50(11)27-29/h29-35,38-42,44,55,57H,13-28H2,1-12H3,(H,47,53)/t29-,30-,31+,32-,33+,34+,35+,38+,39+,40-,41+,42-,44+,45-,46-/m1/s1
InChIKeyKKDXMRUIGGYFNN-BIDPNBGYSA-N
XLogP1.76
TPSA175.28 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.21
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 153311301) is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OCCCNC(=O)CN3CCN(C)CC3)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H]3CCCN3C(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.
What is the InChIKey of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is KKDXMRUIGGYFNN-BIDPNBGYSA-N. The full InChI is InChI=1S/C46H84N6O11/c1-29-25-45(6,57)42(63-44-40(35(48(8)9)23-30(2)60-44)59-22-14-16-47-36(53)28-51-20-18-49(10)19-21-51)31(3)39(62-38-26-46(7,58-12)41(55)33(5)61-38)32(4)43(56)52-17-13-15-34(52)24-37(54)50(11)27-29/h29-35,38-42,44,55,57H,13-28H2,1-12H3,(H,47,53)/t29-,30-,31+,32-,33+,34+,35+,38+,39+,40-,41+,42-,44+,45-,46-/m1/s1.
What are the key properties of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 897.21 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,14S)-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-2,12-dioxo-1,11-diazabicyclo[12.3.0]heptadecan-6-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 153311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).