(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C37H51NO6 — CID 66561711

IUPAC(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc([N+](=O)[O-])cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H51NO6/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)20-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)44-22-23-8-10-24(11-9-23)38(42)43/h8-11,20,26,28-30,40H,12-19,21-22H2,1-7H3/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyWVIQQAVOJYUOOE-CJBAOGIUSA-N
MW605.82 g/mol
LogP7.98
Rot. Bonds4

About (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 66561711) has the molecular formula C37H51NO6 and a molecular weight of 605.82 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID66561711
Molecular FormulaC37H51NO6
Molecular Weight605.82 g/mol
Exact Mass605.37
IUPAC Name(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc([N+](=O)[O-])cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H51NO6/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)20-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)44-22-23-8-10-24(11-9-23)38(42)43/h8-11,20,26,28-30,40H,12-19,21-22H2,1-7H3/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyWVIQQAVOJYUOOE-CJBAOGIUSA-N
XLogP7.98
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

Zucchini factor B
CID 131751591
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(4-nitrophenyl)methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 137652524
7-Epizucchini factor A
CID 131751984
Debenzoylzucchini factor B
CID 131752152
[(3S,5R,8S,9S,10R,13S,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 46906779
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-aminobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 53306375
(2-nitrophenyl)methyl (1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 118734607
(4-nitrophenyl)methyl (1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 118734608
(2-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 118734611
(4-nitrophenyl)methyl (4aS,6aS,6aS,6bR,8aS,10R,11R,12R,12aR,14bS)-10,11,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 118734612
(2-nitrophenyl)methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 122195905

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 66561711) is (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc([N+](=O)[O-])cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The InChIKey is WVIQQAVOJYUOOE-CJBAOGIUSA-N. The full InChI is InChI=1S/C37H51NO6/c1-32(2)28-12-15-37(7)30(35(28,5)14-13-29(32)40)27(39)20-25-26-21-34(4,17-16-33(26,3)18-19-36(25,37)6)31(41)44-22-23-8-10-24(11-9-23)38(42)43/h8-11,20,26,28-30,40H,12-19,21-22H2,1-7H3/t26-,28-,29-,30+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
(4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 605.82 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 66561711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).