(2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium

C54H90N2O4 — CID 71490864

IUPAC(2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C33H53NO4.C21H38N/c1-19(2)21-11-16-33(28(38)34-20(3)27(36)37)18-17-31(7)22(26(21)33)9-10-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,31)8;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h20-26,35H,1,9-18H2,2-8H3,(H,34,38)(H,36,37);13-15,17-18H,4-12,16,19-20H2,1-3H3/q;+1/p-1/t20-,21+,22-,23+,24-,25+,26-,30+,31-,32-,33+;/m1./s1
InChIKeyLJUWWSSLMLTXJZ-DZGQJTOTSA-M
MW831.32 g/mol
LogP11.44
Rot. Bonds17

About (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium

(2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium (PubChem CID 71490864) has the molecular formula C54H90N2O4 and a molecular weight of 831.32 g/mol. Its IUPAC name is (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name(2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium
PubChem CID71490864
Molecular FormulaC54H90N2O4
Molecular Weight831.32 g/mol
Exact Mass830.69
IUPAC Name(2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C33H53NO4.C21H38N/c1-19(2)21-11-16-33(28(38)34-20(3)27(36)37)18-17-31(7)22(26(21)33)9-10-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,31)8;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h20-26,35H,1,9-18H2,2-8H3,(H,34,38)(H,36,37);13-15,17-18H,4-12,16,19-20H2,1-3H3/q;+1/p-1/t20-,21+,22-,23+,24-,25+,26-,30+,31-,32-,33+;/m1./s1
InChIKeyLJUWWSSLMLTXJZ-DZGQJTOTSA-M
XLogP11.44
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.32
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium?
The IUPAC name of (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium (CID 71490864) is (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium.
What is the SMILES notation for (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium?
The canonical SMILES for (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium?
The InChIKey is LJUWWSSLMLTXJZ-DZGQJTOTSA-M. The full InChI is InChI=1S/C33H53NO4.C21H38N/c1-19(2)21-11-16-33(28(38)34-20(3)27(36)37)18-17-31(7)22(26(21)33)9-10-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,31)8;1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h20-26,35H,1,9-18H2,2-8H3,(H,34,38)(H,36,37);13-15,17-18H,4-12,16,19-20H2,1-3H3/q;+1/p-1/t20-,21+,22-,23+,24-,25+,26-,30+,31-,32-,33+;/m1./s1.
What are the key properties of (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium?
(2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium has a molecular weight of 831.32 g/mol, XLogP of 11.44, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]propanoate;benzyl-dodecyl-dimethylazanium is sourced from PubChem (CID 71490864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).