[(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

C32H52O6 — CID 23424943

IUPAC[(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
SMILESCCC(O)CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@](C)(CC)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@@H](C=O)C1C(C)=O
InChIInChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20?,21-,22+,23-,24+,25-,26+,28?,29+,30-,31+,32+/m0/s1
InChIKeyWSRCYAVUDSOXNB-UQDARRBMSA-N
MW532.76 g/mol
LogP5.51
Rot. Bonds7

About [(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

[(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 (PubChem CID 23424943) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23424943
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Name[(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
SMILESCCC(O)CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@](C)(CC)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@@H](C=O)C1C(C)=O
InChIInChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20?,21-,22+,23-,24+,25-,26+,28?,29+,30-,31+,32+/m0/s1
InChIKeyWSRCYAVUDSOXNB-UQDARRBMSA-N
XLogP5.51
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
[(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
[(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-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
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(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
[(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
[(3aS,4S,5bR,11aS,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 23424750
(13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 163113265

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(O)CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@](C)(CC)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@@H](C=O)C1C(C)=O.
What is the InChIKey of [(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?
The InChIKey is WSRCYAVUDSOXNB-UQDARRBMSA-N. The full InChI is InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20?,21-,22+,23-,24+,25-,26+,28?,29+,30-,31+,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.76 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23424943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).