methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate

C43H70N2O6 — CID 10699989

IUPACmethyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)NCCCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H70N2O6/c1-28(2)30-18-23-43(38(49)45-26-12-10-11-14-35(47)44-27-13-15-36(48)50-9)25-24-41(7)31(37(30)43)16-17-33-40(6)21-20-34(51-29(3)46)39(4,5)32(40)19-22-42(33,41)8/h30-34,37H,1,10-27H2,2-9H3,(H,44,47)(H,45,49)/t30-,31+,32-,33+,34-,37+,40-,41+,42+,43-/m0/s1
InChIKeyGUGFZVGHZUQIMG-MEUQDLEQSA-N
MW711.04 g/mol
LogP8.32
Rot. Bonds13

About methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate

methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate (PubChem CID 10699989) has the molecular formula C43H70N2O6 and a molecular weight of 711.04 g/mol. Its IUPAC name is methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate
PubChem CID10699989
Molecular FormulaC43H70N2O6
Molecular Weight711.04 g/mol
Exact Mass710.52
IUPAC Namemethyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)NCCCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H70N2O6/c1-28(2)30-18-23-43(38(49)45-26-12-10-11-14-35(47)44-27-13-15-36(48)50-9)25-24-41(7)31(37(30)43)16-17-33-40(6)21-20-34(51-29(3)46)39(4,5)32(40)19-22-42(33,41)8/h30-34,37H,1,10-27H2,2-9H3,(H,44,47)(H,45,49)/t30-,31+,32-,33+,34-,37+,40-,41+,42+,43-/m0/s1
InChIKeyGUGFZVGHZUQIMG-MEUQDLEQSA-N
XLogP8.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 58.32
H-Bond Donors ≤ 52
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 methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate?
The IUPAC name of methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate (CID 10699989) is methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate.
What is the SMILES notation for methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate?
The canonical SMILES for methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)NCCCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate?
The InChIKey is GUGFZVGHZUQIMG-MEUQDLEQSA-N. The full InChI is InChI=1S/C43H70N2O6/c1-28(2)30-18-23-43(38(49)45-26-12-10-11-14-35(47)44-27-13-15-36(48)50-9)25-24-41(7)31(37(30)43)16-17-33-40(6)21-20-34(51-29(3)46)39(4,5)32(40)19-22-42(33,41)8/h30-34,37H,1,10-27H2,2-9H3,(H,44,47)(H,45,49)/t30-,31+,32-,33+,34-,37+,40-,41+,42+,43-/m0/s1.
What are the key properties of methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate?
methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate has a molecular weight of 711.04 g/mol, XLogP of 8.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]hexanoylamino]butanoate is sourced from PubChem (CID 10699989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).