[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate

C29H46O5 — CID 163191324

IUPAC[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@@H](OC(C)=O)[C@@]2(C)C1C[C@@H](O)C(C(C)=O)[C@@H]2C=O
InChIInChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20+,21?,22?,23?,24+,25?,26-,27-,28+,29+/m0/s1
InChIKeyWVRSKIZLQKFGLC-RVKFHSMTSA-N
MW474.68 g/mol
LogP5.37
Rot. Bonds4

About [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate

[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (PubChem CID 163191324) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
PubChem CID163191324
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
SMILESCC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@@H](OC(C)=O)[C@@]2(C)C1C[C@@H](O)C(C(C)=O)[C@@H]2C=O
InChIInChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20+,21?,22?,23?,24+,25?,26-,27-,28+,29+/m0/s1
InChIKeyWVRSKIZLQKFGLC-RVKFHSMTSA-N
XLogP5.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate with MolForge

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Related Compounds

[(3aS,4S,5bR,8S,11aS,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162855297
(8-acetyl-9-acetylperoxy-7-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl) acetate
CID 163114121
(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) acetate
CID 73319345
[(1S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] 3-hydroxypentanoate
CID 23424943
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(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
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
methyl (1R,4aS,4bR,6aS,10aS,10bR,12S,12aS)-12-acetyloxy-1-formyl-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carboxylate
CID 162898708
[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 11038884
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
[(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
[(4aR,6S,6aS,7R,10bR)-8-acetyl-7-formyl-4a-(hydroxymethyl)-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162918684

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The IUPAC name of [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate (CID 163191324) is [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate.
What is the SMILES notation for [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The canonical SMILES for [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is CC[C@@]1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2C[C@@H](OC(C)=O)[C@@]2(C)C1C[C@@H](O)C(C(C)=O)[C@@H]2C=O.
What is the InChIKey of [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
The InChIKey is WVRSKIZLQKFGLC-RVKFHSMTSA-N. The full InChI is InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20+,21?,22?,23?,24+,25?,26-,27-,28+,29+/m0/s1.
What are the key properties of [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate?
[(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate has a molecular weight of 474.68 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,6R,6aS,7S,9R,10bR)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate is sourced from PubChem (CID 163191324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).