4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate

C39H72N10O6S — CID 89339608

IUPAC4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate
SMILESC[C@H](CCCNCCCCOS(C)(=O)=O)C1CC[C@H]2C[C@H](OCCCN=[N+]=[N-])C[C@H]3C[C@H](OCCCN=[N+]=[N-])CC[C@]3(C)[C@H](C)C[C@H](OCCCN=[N+]=[N-])[C@]12C
InChIInChI=1S/C39H72N10O6S/c1-30(12-8-18-43-17-6-7-25-55-56(5,50)51)36-14-13-32-27-35(53-23-10-20-45-48-41)29-33-28-34(52-22-9-19-44-47-40)15-16-38(33,3)31(2)26-37(39(32,36)4)54-24-11-21-46-49-42/h30-37,43H,6-29H2,1-5H3/t30-,31-,32+,33-,34-,35+,36?,37+,38-,39+/m1/s1
InChIKeyVRQSCMGNSIQWEM-CMKLJGPDSA-N
MW809.14 g/mol
LogP9.66
Rot. Bonds26

About 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate

4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate (PubChem CID 89339608) has the molecular formula C39H72N10O6S and a molecular weight of 809.14 g/mol. Its IUPAC name is 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate.

Molecular Properties

Compound Name4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate
PubChem CID89339608
Molecular FormulaC39H72N10O6S
Molecular Weight809.14 g/mol
Exact Mass808.54
IUPAC Name4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate
SMILESC[C@H](CCCNCCCCOS(C)(=O)=O)C1CC[C@H]2C[C@H](OCCCN=[N+]=[N-])C[C@H]3C[C@H](OCCCN=[N+]=[N-])CC[C@]3(C)[C@H](C)C[C@H](OCCCN=[N+]=[N-])[C@]12C
InChIInChI=1S/C39H72N10O6S/c1-30(12-8-18-43-17-6-7-25-55-56(5,50)51)36-14-13-32-27-35(53-23-10-20-45-48-41)29-33-28-34(52-22-9-19-44-47-40)15-16-38(33,3)31(2)26-37(39(32,36)4)54-24-11-21-46-49-42/h30-37,43H,6-29H2,1-5H3/t30-,31-,32+,33-,34-,35+,36?,37+,38-,39+/m1/s1
InChIKeyVRQSCMGNSIQWEM-CMKLJGPDSA-N
XLogP9.66
TPSA229.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.14
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate with MolForge

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Related Compounds

4-[3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl methanesulfonate
CID 76723539
N-[(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 90448217
N-[4-[(3R,12S,13R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 71172732
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 158704239
N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 129254458
(4R)-N-pentyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 122643918
N-[(4R)-4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]tridecan-1-amine
CID 126706893
N-[4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 162040280
N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]undecan-1-amine
CID 121460317
N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]propane-1,3-diamine
CID 122643915
N'-[3-[[(4R)-4-[(3R,7R,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]propane-1,3-diamine
CID 130420349
N'-[3-[[(4R)-4-[(3R,7R,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]propane-1,3-diamine
CID 71172088

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate?
The IUPAC name of 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate (CID 89339608) is 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate.
What is the SMILES notation for 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate?
The canonical SMILES for 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate is C[C@H](CCCNCCCCOS(C)(=O)=O)C1CC[C@H]2C[C@H](OCCCN=[N+]=[N-])C[C@H]3C[C@H](OCCCN=[N+]=[N-])CC[C@]3(C)[C@H](C)C[C@H](OCCCN=[N+]=[N-])[C@]12C.
What is the InChIKey of 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate?
The InChIKey is VRQSCMGNSIQWEM-CMKLJGPDSA-N. The full InChI is InChI=1S/C39H72N10O6S/c1-30(12-8-18-43-17-6-7-25-55-56(5,50)51)36-14-13-32-27-35(53-23-10-20-45-48-41)29-33-28-34(52-22-9-19-44-47-40)15-16-38(33,3)31(2)26-37(39(32,36)4)54-24-11-21-46-49-42/h30-37,43H,6-29H2,1-5H3/t30-,31-,32+,33-,34-,35+,36?,37+,38-,39+/m1/s1.
What are the key properties of 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate?
4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate has a molecular weight of 809.14 g/mol, XLogP of 9.66, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-[(1R,2R,4S,5S,9S,11R,13R,15R)-4,11,15-tris(3-azidopropoxy)-1,2,5-trimethyl-6-tricyclo[11.4.0.05,9]heptadecanyl]pentyl]amino]butyl methanesulfonate is sourced from PubChem (CID 89339608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).