CID 101077826

C23H36O6 — CID 101077826

IUPAC—
SMILESCOC1C[C@]2(CC[C@]3(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]23C)C(=O)O1
InChIInChI=1S/C23H36O6/c1-14-12-16(27-15(2)24)18-20(3,4)8-7-9-21(18,5)23(14)11-10-22(29-23)13-17(26-6)28-19(22)25/h14,16-18H,7-13H2,1-6H3/t14-,16-,17?,18+,21+,22+,23-/m0/s1
InChIKeyMBAXCJZDNOCWCW-TUWNDJCCSA-N
MW408.54 g/mol
LogP4.00
Rot. Bonds2

About CID 101077826

CID 101077826 (PubChem CID 101077826) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol.

Molecular Properties

Compound NameCID 101077826
PubChem CID101077826
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name—
SMILESCOC1C[C@]2(CC[C@]3(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]23C)C(=O)O1
InChIInChI=1S/C23H36O6/c1-14-12-16(27-15(2)24)18-20(3,4)8-7-9-21(18,5)23(14)11-10-22(29-23)13-17(26-6)28-19(22)25/h14,16-18H,7-13H2,1-6H3/t14-,16-,17?,18+,21+,22+,23-/m0/s1
InChIKeyMBAXCJZDNOCWCW-TUWNDJCCSA-N
XLogP4.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
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[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
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[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
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[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of CID 101077826?
The IUPAC name of CID 101077826 (CID 101077826) is not available.
What is the SMILES notation for CID 101077826?
The canonical SMILES for CID 101077826 is COC1C[C@]2(CC[C@]3(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]23C)C(=O)O1.
What is the InChIKey of CID 101077826?
The InChIKey is MBAXCJZDNOCWCW-TUWNDJCCSA-N. The full InChI is InChI=1S/C23H36O6/c1-14-12-16(27-15(2)24)18-20(3,4)8-7-9-21(18,5)23(14)11-10-22(29-23)13-17(26-6)28-19(22)25/h14,16-18H,7-13H2,1-6H3/t14-,16-,17?,18+,21+,22+,23-/m0/s1.
What are the key properties of CID 101077826?
CID 101077826 has a molecular weight of 408.54 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101077826 is sourced from PubChem (CID 101077826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).