2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid

C31H43NO4 — CID 143880878

IUPAC2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)C1CC[C@]1(C)C2CC(=O)C2C3CC(C)(C)CC[C@]3(CC(=O)O)CC[C@]21C
InChIInChI=1S/C31H43NO4/c1-18-20-7-8-29(5)23(28(20,4)14-19(17-32)26(18)36)13-22(33)25-21-15-27(2,3)9-11-31(21,16-24(34)35)12-10-30(25,29)6/h14,18,20-21,23,25H,7-13,15-16H2,1-6H3,(H,34,35)/t18-,20?,21?,23?,25?,28+,29-,30-,31-/m1/s1
InChIKeyZQUOVVWSRAYOMK-GSJLYVBRSA-N
MW493.69 g/mol
LogP6.37
Rot. Bonds2

About 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid

2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid (PubChem CID 143880878) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
PubChem CID143880878
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)C1CC[C@]1(C)C2CC(=O)C2C3CC(C)(C)CC[C@]3(CC(=O)O)CC[C@]21C
InChIInChI=1S/C31H43NO4/c1-18-20-7-8-29(5)23(28(20,4)14-19(17-32)26(18)36)13-22(33)25-21-15-27(2,3)9-11-31(21,16-24(34)35)12-10-30(25,29)6/h14,18,20-21,23,25H,7-13,15-16H2,1-6H3,(H,34,35)/t18-,20?,21?,23?,25?,28+,29-,30-,31-/m1/s1
InChIKeyZQUOVVWSRAYOMK-GSJLYVBRSA-N
XLogP6.37
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid?
The IUPAC name of 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid (CID 143880878) is 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid?
The canonical SMILES for 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)C1CC[C@]1(C)C2CC(=O)C2C3CC(C)(C)CC[C@]3(CC(=O)O)CC[C@]21C.
What is the InChIKey of 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid?
The InChIKey is ZQUOVVWSRAYOMK-GSJLYVBRSA-N. The full InChI is InChI=1S/C31H43NO4/c1-18-20-7-8-29(5)23(28(20,4)14-19(17-32)26(18)36)13-22(33)25-21-15-27(2,3)9-11-31(21,16-24(34)35)12-10-30(25,29)6/h14,18,20-21,23,25H,7-13,15-16H2,1-6H3,(H,34,35)/t18-,20?,21?,23?,25?,28+,29-,30-,31-/m1/s1.
What are the key properties of 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid?
2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid has a molecular weight of 493.69 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6aR,6bR,9R,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,9,13,14a,14b-dodecahydro-1H-picen-4a-yl]acetic acid is sourced from PubChem (CID 143880878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).