(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

C37H53NO7 — CID 118734608

IUPAC(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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H53NO7/c1-21-14-17-37(32(42)45-20-23-8-10-24(11-9-23)38(43)44)19-18-34(5)25(28(37)22(21)2)12-13-27-35(34,6)16-15-26-33(3,4)30(40)29(39)31(41)36(26,27)7/h8-12,21-22,26-31,39-41H,13-20H2,1-7H3/t21-,22+,26+,27+,28+,29-,30+,31+,34-,35-,36+,37+/m1/s1
InChIKeyHNSDMRGOYBMJJV-LVOLWZCISA-N
MW623.83 g/mol
LogP6.60
Rot. Bonds4

About (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

(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 (PubChem CID 118734608) has the molecular formula C37H53NO7 and a molecular weight of 623.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118734608
Molecular FormulaC37H53NO7
Molecular Weight623.83 g/mol
Exact Mass623.38
IUPAC Name(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
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H53NO7/c1-21-14-17-37(32(42)45-20-23-8-10-24(11-9-23)38(43)44)19-18-34(5)25(28(37)22(21)2)12-13-27-35(34,6)16-15-26-33(3,4)30(40)29(39)31(41)36(26,27)7/h8-12,21-22,26-31,39-41H,13-20H2,1-7H3/t21-,22+,26+,27+,28+,29-,30+,31+,34-,35-,36+,37+/m1/s1
InChIKeyHNSDMRGOYBMJJV-LVOLWZCISA-N
XLogP6.60
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is HNSDMRGOYBMJJV-LVOLWZCISA-N. The full InChI is InChI=1S/C37H53NO7/c1-21-14-17-37(32(42)45-20-23-8-10-24(11-9-23)38(43)44)19-18-34(5)25(28(37)22(21)2)12-13-27-35(34,6)16-15-26-33(3,4)30(40)29(39)31(41)36(26,27)7/h8-12,21-22,26-31,39-41H,13-20H2,1-7H3/t21-,22+,26+,27+,28+,29-,30+,31+,34-,35-,36+,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 623.83 g/mol, XLogP of 6.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118734608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).