[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate

C29H42O7 — CID 10553502

IUPAC[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)C=C1[C@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@@H](OC(C)=O)O1
InChIInChI=1S/C29H42O7/c1-16(30)33-25-18-8-9-23-28(5,13-10-22-27(3,4)11-7-12-29(22,23)6)20(18)15-21(35-25)19-14-24(32)36-26(19)34-17(2)31/h14,18,20-23,25-26H,7-13,15H2,1-6H3/t18-,20+,21+,22?,23?,25-,26-,28-,29-/m0/s1
InChIKeyMZXCAKUNUVJPJS-XAJHAQCFSA-N
MW502.65 g/mol
LogP5.31
Rot. Bonds3

About [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate

[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate (PubChem CID 10553502) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
PubChem CID10553502
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)C=C1[C@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@@H](OC(C)=O)O1
InChIInChI=1S/C29H42O7/c1-16(30)33-25-18-8-9-23-28(5,13-10-22-27(3,4)11-7-12-29(22,23)6)20(18)15-21(35-25)19-14-24(32)36-26(19)34-17(2)31/h14,18,20-23,25-26H,7-13,15H2,1-6H3/t18-,20+,21+,22?,23?,25-,26-,28-,29-/m0/s1
InChIKeyMZXCAKUNUVJPJS-XAJHAQCFSA-N
XLogP5.31
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate with MolForge

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Related Compounds

[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
CID 10838647
[(1S,2R,4R,5S,13S,17S,18R,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 10049914
[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate
CID 85261348
(5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 72758023
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
[(5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-acetyloxy-5b,8,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 102187197
[(1S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 3012497
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195
[(1S,4S,9S,10R,13R,16R,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 162926171
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
The IUPAC name of [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate (CID 10553502) is [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate.
What is the SMILES notation for [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
The canonical SMILES for [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate is CC(=O)O[C@H]1OC(=O)C=C1[C@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@@H](OC(C)=O)O1.
What is the InChIKey of [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
The InChIKey is MZXCAKUNUVJPJS-XAJHAQCFSA-N. The full InChI is InChI=1S/C29H42O7/c1-16(30)33-25-18-8-9-23-28(5,13-10-22-27(3,4)11-7-12-29(22,23)6)20(18)15-21(35-25)19-14-24(32)36-26(19)34-17(2)31/h14,18,20-23,25-26H,7-13,15H2,1-6H3/t18-,20+,21+,22?,23?,25-,26-,28-,29-/m0/s1.
What are the key properties of [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate?
[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate has a molecular weight of 502.65 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate is sourced from PubChem (CID 10553502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).