5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid

C37H56O7 — CID 168664510

IUPAC5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid
SMILESCCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(COC(=O)CCCC(=O)O)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H56O7/c1-8-43-31(42)37-20-18-32(2,3)22-25(37)24-12-13-27-33(4)16-15-28(38)34(5,23-44-30(41)11-9-10-29(39)40)26(33)14-17-36(27,7)35(24,6)19-21-37/h12,25-27H,8-11,13-23H2,1-7H3,(H,39,40)/t25?,26?,27?,33-,34-,35+,36+,37-/m0/s1
InChIKeyHSRFNOHJTIAQAS-ZOCGDBPVSA-N
MW612.85 g/mol
LogP7.70
Rot. Bonds8

About 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid

5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid (PubChem CID 168664510) has the molecular formula C37H56O7 and a molecular weight of 612.85 g/mol. Its IUPAC name is 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid
PubChem CID168664510
Molecular FormulaC37H56O7
Molecular Weight612.85 g/mol
Exact Mass612.40
IUPAC Name5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid
SMILESCCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(COC(=O)CCCC(=O)O)C4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C37H56O7/c1-8-43-31(42)37-20-18-32(2,3)22-25(37)24-12-13-27-33(4)16-15-28(38)34(5,23-44-30(41)11-9-10-29(39)40)26(33)14-17-36(27,7)35(24,6)19-21-37/h12,25-27H,8-11,13-23H2,1-7H3,(H,39,40)/t25?,26?,27?,33-,34-,35+,36+,37-/m0/s1
InChIKeyHSRFNOHJTIAQAS-ZOCGDBPVSA-N
XLogP7.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid (CID 168664510) is 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid is CCOC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CCC(=O)[C@@](C)(COC(=O)CCCC(=O)O)C4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is HSRFNOHJTIAQAS-ZOCGDBPVSA-N. The full InChI is InChI=1S/C37H56O7/c1-8-43-31(42)37-20-18-32(2,3)22-25(37)24-12-13-27-33(4)16-15-28(38)34(5,23-44-30(41)11-9-10-29(39)40)26(33)14-17-36(27,7)35(24,6)19-21-37/h12,25-27H,8-11,13-23H2,1-7H3,(H,39,40)/t25?,26?,27?,33-,34-,35+,36+,37-/m0/s1.
What are the key properties of 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid?
5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 612.85 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 168664510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).