[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate

C31H46O5 — CID 10458586

IUPAC[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@H]1CC2[C@@]3(C)CCCC4(C[C@@H]4C)C3CC[C@@]2(C)[C@@H]2CCC3=C(C(=O)O[C@@H]3C)[C@@]12C
InChIInChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18?,19+,21-,22?,23?,24-,28-,29-,30+,31?/m0/s1
InChIKeySAYLZVSSPJIKMV-OQIYNYEISA-N
MW498.70 g/mol
LogP5.98
Rot. Bonds3

About [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate

[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate (PubChem CID 10458586) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate
PubChem CID10458586
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)O[C@H]1CC2[C@@]3(C)CCCC4(C[C@@H]4C)C3CC[C@@]2(C)[C@@H]2CCC3=C(C(=O)O[C@@H]3C)[C@@]12C
InChIInChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18?,19+,21-,22?,23?,24-,28-,29-,30+,31?/m0/s1
InChIKeySAYLZVSSPJIKMV-OQIYNYEISA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate with MolForge

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Related Compounds

[(3R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate
CID 162844117
[(3S,5aS,5bR,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] 3-hydroxybutanoate
CID 11799566
[(2'S,3R,4R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-4-hydroxy-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] (3S)-3-hydroxybutanoate
CID 162899886
[8-(1-acetyloxyethyl)-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] 3-hydroxybutanoate
CID 5231323
[(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate
CID 162849139
[(3S,5aS,5bR,8R,9R,11aR,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] propanoate
CID 11762657
[(1S)-1-[(3S,5bR,8S,11aR,13R,13aS)-13-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8-yl]ethyl] acetate
CID 162845631
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121
[(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
[(3R,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-hydroxy-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 162926401
(3bR,5aR,6S,9aR,9bR)-1-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][2]benzofuran-3-one
CID 10544718
[(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-acetyloxybutanoate
CID 162899617

Frequently Asked Questions

What is the IUPAC name of [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate?
The IUPAC name of [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate (CID 10458586) is [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate?
The canonical SMILES for [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate is CC(O)CC(=O)O[C@H]1CC2[C@@]3(C)CCCC4(C[C@@H]4C)C3CC[C@@]2(C)[C@@H]2CCC3=C(C(=O)O[C@@H]3C)[C@@]12C.
What is the InChIKey of [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate?
The InChIKey is SAYLZVSSPJIKMV-OQIYNYEISA-N. The full InChI is InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18?,19+,21-,22?,23?,24-,28-,29-,30+,31?/m0/s1.
What are the key properties of [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate?
[(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate has a molecular weight of 498.70 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,3R,5aS,5bR,11aR,13S,13aS)-2',3,5b,11a,13a-pentamethyl-1-oxospiro[4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8,1'-cyclopropane]-13-yl] 3-hydroxybutanoate is sourced from PubChem (CID 10458586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).