methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate

C37H59NO5 — CID 118712957

IUPACmethyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C37H59NO5/c1-23-15-18-33(4)21-22-35(6)26(32(33)24(23)2)13-14-27-34(5)19-17-29(43-25(3)39)37(8,28(34)16-20-36(27,35)7)38-30(40)11-10-12-31(41)42-9/h13,23-24,27-29,32H,10-12,14-22H2,1-9H3,(H,38,40)/t23-,24+,27-,28-,29-,32+,33-,34-,35-,36-,37-/m1/s1
InChIKeyLEBUCEWKROPHSO-OCIPDZQESA-N
MW597.88 g/mol
LogP7.79
Rot. Bonds6

About methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate

methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate (PubChem CID 118712957) has the molecular formula C37H59NO5 and a molecular weight of 597.88 g/mol. Its IUPAC name is methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate
PubChem CID118712957
Molecular FormulaC37H59NO5
Molecular Weight597.88 g/mol
Exact Mass597.44
IUPAC Namemethyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C37H59NO5/c1-23-15-18-33(4)21-22-35(6)26(32(33)24(23)2)13-14-27-34(5)19-17-29(43-25(3)39)37(8,28(34)16-20-36(27,35)7)38-30(40)11-10-12-31(41)42-9/h13,23-24,27-29,32H,10-12,14-22H2,1-9H3,(H,38,40)/t23-,24+,27-,28-,29-,32+,33-,34-,35-,36-,37-/m1/s1
InChIKeyLEBUCEWKROPHSO-OCIPDZQESA-N
XLogP7.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

methyl 6-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-4-yl]amino]-6-oxohexanoate
CID 118712962
[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 154790355
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162999315
[(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 24873472
(3R,4R,4aS,6aR,6bS,8aR,11R,12R,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 124859337
(3S,4S,4aR,6aS,6bS,8aS,11S,12R,12aR,14aS,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 97046627
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexanoate
CID 101117115
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) octanoate
CID 74369062
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-3-propanoyloxy-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 57398508
methyl (1S,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 168679858
[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162953233

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate (CID 118712957) is methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)N[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1OC(C)=O.
What is the InChIKey of methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate?
The InChIKey is LEBUCEWKROPHSO-OCIPDZQESA-N. The full InChI is InChI=1S/C37H59NO5/c1-23-15-18-33(4)21-22-35(6)26(32(33)24(23)2)13-14-27-34(5)19-17-29(43-25(3)39)37(8,28(34)16-20-36(27,35)7)38-30(40)11-10-12-31(41)42-9/h13,23-24,27-29,32H,10-12,14-22H2,1-9H3,(H,38,40)/t23-,24+,27-,28-,29-,32+,33-,34-,35-,36-,37-/m1/s1.
What are the key properties of methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate?
methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate has a molecular weight of 597.88 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 118712957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).