benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate

C51H79N3O6 — CID 66552402

IUPACbenzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)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
InChIInChI=1S/C51H79N3O6/c1-34(2)36-24-29-51(31-30-49(6)37(44(36)51)20-22-40-48(5)27-26-41(55)47(3,4)39(48)25-28-50(40,49)7)46(59)53-32-16-11-9-8-10-15-19-43(57)54-38(21-23-42(52)56)45(58)60-33-35-17-13-12-14-18-35/h12-14,17-18,36-41,44,55H,1,8-11,15-16,19-33H2,2-7H3,(H2,52,56)(H,53,59)(H,54,57)/t36-,37+,38-,39-,40+,41-,44+,48-,49+,50+,51-/m0/s1
InChIKeyOCKFXWCBWLSNRG-JONRGOEDSA-N
MW830.21 g/mol
LogP9.35
Rot. Bonds18

About benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate

benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate (PubChem CID 66552402) has the molecular formula C51H79N3O6 and a molecular weight of 830.21 g/mol. Its IUPAC name is benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate
PubChem CID66552402
Molecular FormulaC51H79N3O6
Molecular Weight830.21 g/mol
Exact Mass829.60
IUPAC Namebenzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)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
InChIInChI=1S/C51H79N3O6/c1-34(2)36-24-29-51(31-30-49(6)37(44(36)51)20-22-40-48(5)27-26-41(55)47(3,4)39(48)25-28-50(40,49)7)46(59)53-32-16-11-9-8-10-15-19-43(57)54-38(21-23-42(52)56)45(58)60-33-35-17-13-12-14-18-35/h12-14,17-18,36-41,44,55H,1,8-11,15-16,19-33H2,2-7H3,(H2,52,56)(H,53,59)(H,54,57)/t36-,37+,38-,39-,40+,41-,44+,48-,49+,50+,51-/m0/s1
InChIKeyOCKFXWCBWLSNRG-JONRGOEDSA-N
XLogP9.35
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.21
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate?
The IUPAC name of benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate (CID 66552402) is benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCc3ccccc3)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.
What is the InChIKey of benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate?
The InChIKey is OCKFXWCBWLSNRG-JONRGOEDSA-N. The full InChI is InChI=1S/C51H79N3O6/c1-34(2)36-24-29-51(31-30-49(6)37(44(36)51)20-22-40-48(5)27-26-41(55)47(3,4)39(48)25-28-50(40,49)7)46(59)53-32-16-11-9-8-10-15-19-43(57)54-38(21-23-42(52)56)45(58)60-33-35-17-13-12-14-18-35/h12-14,17-18,36-41,44,55H,1,8-11,15-16,19-33H2,2-7H3,(H2,52,56)(H,53,59)(H,54,57)/t36-,37+,38-,39-,40+,41-,44+,48-,49+,50+,51-/m0/s1.
What are the key properties of benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate?
benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate has a molecular weight of 830.21 g/mol, XLogP of 9.35, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[9-[[(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]nonanoylamino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 66552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).